MMsINC Database Search


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MMsINC code: MMs01197350

Type: Neutral
Formula: C₂₅H₂₈N₄O

SMILES:

O=C(N1CCN(CC1)c1nc(nc(C)c1CC)-c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C25H28N4O/c1-4-22-19(3)26-23(20-12-10-18(2)11-13-20)27-24(22)28-14-16-29(17-15-28)25(30)21-8-6-5-7-9-21/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)=159.704 kcal/mol

Physical Properties
Molecular Weight: 400.526 g/mol	logS: -6.65839	SlogP: 4.28521	Reactive groups: 0

Topological Properties
Globularity: 0.0956602	Sterimol/B1: 2.36732	Sterimol/B2: 2.85092	Sterimol/B3: 5.90204
Sterimol/B4: 11.098	Sterimol/L: 16.7414

Surface and Volume Properties
Accessible surface: 710.757	Positive charged surface: 443.705	Negative charged surface: 260.554	Volume: 407.5
Hydrophobic surface: 632.445	Hydrophilic surface: 78.312

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.