MMsINC Database Search


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MMsINC code: MMs00993115

Type: Neutral
Formula: C₂₅H₃₄N₄O

SMILES:

O=C(NCCCCCC)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C25H34N4O/c1-6-7-8-9-16-26-23(30)15-14-22-18(3)24-20(5)28-29(25(24)27-19(22)4)21-12-10-17(2)11-13-21/h10-13H,6-9,14-16H2,1-5H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.053 kcal/mol

Physical Properties
Molecular Weight: 406.574 g/mol	logS: -7.10317	SlogP: 5.28325	Reactive groups: 0

Topological Properties
Globularity: 0.0413887	Sterimol/B1: 2.49095	Sterimol/B2: 4.31632	Sterimol/B3: 5.54832
Sterimol/B4: 7.38086	Sterimol/L: 24.8333

Surface and Volume Properties
Accessible surface: 785.288	Positive charged surface: 530.833	Negative charged surface: 249	Volume: 432.25
Hydrophobic surface: 698.176	Hydrophilic surface: 87.112

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.