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MMsINC code: MMs00938166

Type: Neutral
Formula: C₂₃H₃₂N₄O

SMILES:

O=C(Nc1cc2c(nc(N3CCN(CC3)CC)cc2C)cc1)C1CCCCC1

InChI:

InChI=1/C23H32N4O/c1-3-26-11-13-27(14-12-26)22-15-17(2)20-16-19(9-10-21(20)25-22)24-23(28)18-7-5-4-6-8-18/h9-10,15-16,18H,3-8,11-14H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.944 kcal/mol

Physical Properties
Molecular Weight: 380.536 g/mol	logS: -5.11656	SlogP: 4.20392	Reactive groups: 0

Topological Properties
Globularity: 0.0285626	Sterimol/B1: 2.4604	Sterimol/B2: 3.87803	Sterimol/B3: 4.55192
Sterimol/B4: 5.50439	Sterimol/L: 22.1309

Surface and Volume Properties
Accessible surface: 694.459	Positive charged surface: 530.063	Negative charged surface: 159.234	Volume: 390.5
Hydrophobic surface: 609.09	Hydrophilic surface: 85.369

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

MMs00938167
CHEMDIV-ZINC04572072