MMsINC Database Search


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MMsINC code: MMs01151483

Type: Neutral
Formula: C₂₅H₂₈N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(CCC)C)-c2ccccc2)CC1)c1ccccc1C

InChI:

InChI=1/C25H28N4O/c1-4-15-28(3)24-21-17-29(25(30)20-13-9-8-10-18(20)2)16-14-22(21)26-23(27-24)19-11-6-5-7-12-19/h5-13H,4,14-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.839 kcal/mol

Physical Properties
Molecular Weight: 400.526 g/mol	logS: -6.3598	SlogP: 4.76309	Reactive groups: 0

Topological Properties
Globularity: 0.0641017	Sterimol/B1: 2.34997	Sterimol/B2: 2.56321	Sterimol/B3: 5.90276
Sterimol/B4: 11.6534	Sterimol/L: 17.8825

Surface and Volume Properties
Accessible surface: 706.247	Positive charged surface: 462.327	Negative charged surface: 238.61	Volume: 408.125
Hydrophobic surface: 637.382	Hydrophilic surface: 68.865

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: no related molecules available.