MMsINC Database Search


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MMsINC code: MMs01130390

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O=C(NCc1ccncc1)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C25H24N4O/c1-17-5-4-6-22(13-17)29-24(25(30)27-16-20-9-11-26-12-10-20)15-23(28-29)21-8-7-18(2)19(3)14-21/h4-15H,16H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0267 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -6.16454	SlogP: 5.05596	Reactive groups: 0

Topological Properties
Globularity: 0.0564912	Sterimol/B1: 2.31097	Sterimol/B2: 2.59919	Sterimol/B3: 4.61506
Sterimol/B4: 12.4525	Sterimol/L: 16.4732

Surface and Volume Properties
Accessible surface: 726.633	Positive charged surface: 457.021	Negative charged surface: 269.612	Volume: 400.125
Hydrophobic surface: 658.451	Hydrophilic surface: 68.182

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.