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MMsINC code: MMs01170696

Type: Neutral
Formula: C₂₅H₃₁N₂O₃+

SMILES:

O(C(=O)c1cc(ccc1)C[NH+](Cc1n(ccc1)Cc1cc(ccc1)C)CCOC)C

InChI:

InChI=1/C25H30N2O3/c1-20-7-4-8-21(15-20)18-27-12-6-11-24(27)19-26(13-14-29-2)17-22-9-5-10-23(16-22)25(28)30-3/h4-12,15-16H,13-14,17-19H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4699 kcal/mol

Physical Properties
Molecular Weight: 407.534 g/mol	logS: -4.25618	SlogP: 3.66212	Reactive groups: 0

Topological Properties
Globularity: 0.185285	Sterimol/B1: 2.31615	Sterimol/B2: 4.76176	Sterimol/B3: 5.45096
Sterimol/B4: 8.38861	Sterimol/L: 17.0178

Surface and Volume Properties
Accessible surface: 672.22	Positive charged surface: 488.727	Negative charged surface: 183.494	Volume: 432
Hydrophobic surface: 599.242	Hydrophilic surface: 72.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

MMs01170697
COMGENEX-ZINC04928940