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MMsINC code: MMs01203135

Type: Neutral
Formula: C₂₃H₃₂N₄O

SMILES:

O=C(N(Cc1n(ncc1)-c1ccccc1)CCN1CCCC1)C1CCCCC1

InChI:

InChI=1/C23H32N4O/c28-23(20-9-3-1-4-10-20)26(18-17-25-15-7-8-16-25)19-22-13-14-24-27(22)21-11-5-2-6-12-21/h2,5-6,11-14,20H,1,3-4,7-10,15-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1832 kcal/mol

Physical Properties
Molecular Weight: 380.536 g/mol	logS: -4.03664	SlogP: 4.1434	Reactive groups: 0

Topological Properties
Globularity: 0.169614	Sterimol/B1: 2.35585	Sterimol/B2: 3.30315	Sterimol/B3: 8.01953
Sterimol/B4: 8.83273	Sterimol/L: 15.3448

Surface and Volume Properties
Accessible surface: 657.031	Positive charged surface: 483.833	Negative charged surface: 173.199	Volume: 396.375
Hydrophobic surface: 615.005	Hydrophilic surface: 42.026

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01203136
COMGENEX-ZINC06769787