MMsINC Database Search


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MMsINC code: MMs01070275

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C25H26N4O/c1-15(2)19-8-10-20(11-9-19)27-25(30)22-14-17(4)26-24-23(22)18(5)28-29(24)21-12-6-16(3)7-13-21/h6-15H,1-5H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.264 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -7.93944	SlogP: 5.72146	Reactive groups: 0

Topological Properties
Globularity: 0.0268881	Sterimol/B1: 3.32445	Sterimol/B2: 3.73608	Sterimol/B3: 3.85168
Sterimol/B4: 7.09789	Sterimol/L: 21.8196

Surface and Volume Properties
Accessible surface: 716.03	Positive charged surface: 449.255	Negative charged surface: 260.827	Volume: 404.375
Hydrophobic surface: 638.415	Hydrophilic surface: 77.615

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.