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MMsINC code: MMs01051168

Type: Neutral
Formula: C₂₅H₃₁N₃O₂

SMILES:

O=C1N(Cc2c1cccc2)CC(=O)NCCCN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C25H31N3O2/c29-24(19-28-18-22-9-4-5-10-23(22)25(28)30)26-13-6-14-27-15-11-21(12-16-27)17-20-7-2-1-3-8-20/h1-5,7-10,21H,6,11-19H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8867 kcal/mol

Physical Properties
Molecular Weight: 405.542 g/mol	logS: -4.59118	SlogP: 3.36977	Reactive groups: 0

Topological Properties
Globularity: 0.0297	Sterimol/B1: 2.4483	Sterimol/B2: 3.19215	Sterimol/B3: 4.03309
Sterimol/B4: 7.86117	Sterimol/L: 23.4825

Surface and Volume Properties
Accessible surface: 755.122	Positive charged surface: 525.669	Negative charged surface: 229.453	Volume: 416.5
Hydrophobic surface: 658.996	Hydrophilic surface: 96.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01051169
CHEMDIV-ZINC06875840