MMsINC Database Search


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MMsINC code: MMs01070216

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(Nc1cc(ccc1)CC)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC

InChI:

InChI=1/C25H26N4O/c1-5-18-10-12-21(13-11-18)29-24-23(17(4)28-29)22(14-16(3)26-24)25(30)27-20-9-7-8-19(6-2)15-20/h7-15H,5-6H2,1-4H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.623 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -7.93944	SlogP: 5.41438	Reactive groups: 0

Topological Properties
Globularity: 0.0512594	Sterimol/B1: 3.7525	Sterimol/B2: 4.22824	Sterimol/B3: 4.65151
Sterimol/B4: 7.27651	Sterimol/L: 21.515

Surface and Volume Properties
Accessible surface: 724.694	Positive charged surface: 455.756	Negative charged surface: 263.288	Volume: 404.5
Hydrophobic surface: 641.674	Hydrophilic surface: 83.02

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.