MMsINC Database Search


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MMsINC code: MMs02614224

Type: Neutral
Formula: C₂₅H₂₄N₄

SMILES:

n1c(cc(nc1-c1ccccc1)N(CC)CC)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C25H24N4/c1-3-29(4-2)24-16-23(27-25(28-24)20-13-9-6-10-14-20)22-15-21(17-26-18-22)19-11-7-5-8-12-19/h5-18H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9124 kcal/mol

Physical Properties
Molecular Weight: 380.495 g/mol	logS: -7.42991	SlogP: 5.7188	Reactive groups: 0

Topological Properties
Globularity: 0.0227731	Sterimol/B1: 2.08523	Sterimol/B2: 2.56698	Sterimol/B3: 4.51971
Sterimol/B4: 11.5781	Sterimol/L: 17.651

Surface and Volume Properties
Accessible surface: 669.566	Positive charged surface: 396.717	Negative charged surface: 252.992	Volume: 395.125
Hydrophobic surface: 572.509	Hydrophilic surface: 97.057

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: 1

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Ions/Tautomers related molecules: no related molecules available.