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MMsINC code: MMs02499221

Type: Neutral
Formula: C₂₇H₃₇N₃O₂

SMILES:

O(CCN(CC)CC)c1ccc(cc1)/C(=C/c1ccc(OCCN(CC)CC)cc1)/C#N

InChI:

InChI=1/C27H37N3O2/c1-5-29(6-2)17-19-31-26-13-9-23(10-14-26)21-25(22-28)24-11-15-27(16-12-24)32-20-18-30(7-3)8-4/h9-16,21H,5-8,17-20H2,1-4H3/b25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.613 kcal/mol

Physical Properties
Molecular Weight: 435.612 g/mol	logS: -5.2245	SlogP: 5.19198	Reactive groups: 0

Topological Properties
Globularity: 0.0304984	Sterimol/B1: 2.01286	Sterimol/B2: 2.52057	Sterimol/B3: 6.28404
Sterimol/B4: 6.35602	Sterimol/L: 25.56

Surface and Volume Properties
Accessible surface: 828.841	Positive charged surface: 580.432	Negative charged surface: 248.408	Volume: 468.125
Hydrophobic surface: 685.09	Hydrophilic surface: 143.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

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Ions/Tautomers related molecules

MMs02499222
NCID-ZINC05809369