MMsINC Database Search


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MMsINC code: MMs01070301

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O=C(NCCc1ccccc1)c1c2c(nc(c1)C1CC1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C25H24N4O/c1-17-23-21(25(30)26-15-14-18-8-4-2-5-9-18)16-22(19-12-13-19)27-24(23)29(28-17)20-10-6-3-7-11-20/h2-11,16,19H,12-15H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.902 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -6.26817	SlogP: 4.57879	Reactive groups: 0

Topological Properties
Globularity: 0.0343034	Sterimol/B1: 2.44221	Sterimol/B2: 2.54998	Sterimol/B3: 4.12979
Sterimol/B4: 9.94815	Sterimol/L: 21.1453

Surface and Volume Properties
Accessible surface: 718.523	Positive charged surface: 425.547	Negative charged surface: 287.492	Volume: 397.875
Hydrophobic surface: 632.359	Hydrophilic surface: 86.164

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.