MMsINC Database Search


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MMsINC code: MMs01813436

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O(C)c1cc2nc3n(c2cc1)CN(CN3Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C25H26N4O/c1-30-22-12-13-24-23(16-22)26-25-28(17-21-10-6-3-7-11-21)18-27(19-29(24)25)15-14-20-8-4-2-5-9-20/h2-13,16H,14-15,17-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.642 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -5.33312	SlogP: 5.05757	Reactive groups: 0

Topological Properties
Globularity: 0.0411225	Sterimol/B1: 1.969	Sterimol/B2: 2.96229	Sterimol/B3: 3.90153
Sterimol/B4: 12.0429	Sterimol/L: 17.7997

Surface and Volume Properties
Accessible surface: 690.983	Positive charged surface: 458.255	Negative charged surface: 232.727	Volume: 401.25
Hydrophobic surface: 644.876	Hydrophilic surface: 46.107

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.