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CHEMDIV-ZINC06749346

MMsINC code: MMs01012008

Type: Ionized
Formula: C₂₅H₃₁N₂O₂+

SMILES:

O=C1C(\C(=N\CCC[NH+](Cc2ccccc2)CC)\C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C25H30N2O2/c1-4-27(17-19-9-6-5-7-10-19)16-8-15-26-23-22(24(28)25(23)29)21-13-11-20(12-14-21)18(2)3/h5-7,9-14,18,22H,4,8,15-17H2,1-3H3/p+1/b26-23-/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5764 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.535 g/mol	logS: -6.20687	SlogP: 3.2479	Reactive groups: 0

Topological Properties
Globularity: 0.163194	Sterimol/B1: 2.39762	Sterimol/B2: 5.81291	Sterimol/B3: 5.90857
Sterimol/B4: 8.98334	Sterimol/L: 16.1241

Surface and Volume Properties
Accessible surface: 748.526	Positive charged surface: 464.656	Negative charged surface: 262.538	Volume: 420.625
Hydrophobic surface: 577.038	Hydrophilic surface: 171.488

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

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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Parent related molecule:

MMs01012007
CHEMDIV-ZINC06749346