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COMGENEX-ZINC06769577

MMsINC code: MMs01202964

Type: Neutral
Formula: C₂₅H₃₁N₂O₃+

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)C1CC1c1ccccc1)CC1[NH+](CCC1)CC

InChI:

InChI=1/C25H30N2O3/c1-2-26-12-6-9-20(26)16-27(15-18-10-11-23-24(13-18)30-17-29-23)25(28)22-14-21(22)19-7-4-3-5-8-19/h3-5,7-8,10-11,13,20-22H,2,6,9,12,14-17H2,1H3/p+1/t20-,21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4376 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.534 g/mol	logS: -3.94423	SlogP: 2.8812	Reactive groups: 0

Topological Properties
Globularity: 0.177093	Sterimol/B1: 2.44857	Sterimol/B2: 2.80269	Sterimol/B3: 6.92843
Sterimol/B4: 9.25237	Sterimol/L: 16.8688

Surface and Volume Properties
Accessible surface: 701.095	Positive charged surface: 471.703	Negative charged surface: 229.392	Volume: 420.875
Hydrophobic surface: 586.49	Hydrophilic surface: 114.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01202965
COMGENEX-ZINC06769577