MMsINC Database Search


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MMsINC code: MMs03110122

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1nc(NCc2cc(ccc2)C)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.196 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -7.20976	SlogP: 5.18552	Reactive groups: 0

Topological Properties
Globularity: 0.0492049	Sterimol/B1: 2.27883	Sterimol/B2: 2.48136	Sterimol/B3: 6.07638
Sterimol/B4: 11.099	Sterimol/L: 18.7997

Surface and Volume Properties
Accessible surface: 707.671	Positive charged surface: 450.646	Negative charged surface: 247.063	Volume: 399.25
Hydrophobic surface: 631.425	Hydrophilic surface: 76.246

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.