MMsINC Database Search


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MMsINC code: MMs01134322

Type: Neutral
Formula: C₂₃H₂₈N₄O₂

SMILES:

O1CCN(CC1)C(=O)CC(c1ccc(N(C)C)cc1)c1n2c(nc1)C(=CC=C2)C

InChI:

InChI=1/C23H28N4O2/c1-17-5-4-10-27-21(16-24-23(17)27)20(15-22(28)26-11-13-29-14-12-26)18-6-8-19(9-7-18)25(2)3/h4-10,16,20H,11-15H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.605 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -2.63047	SlogP: 3.2175	Reactive groups: 0

Topological Properties
Globularity: 0.1467	Sterimol/B1: 2.28072	Sterimol/B2: 2.49666	Sterimol/B3: 5.85823
Sterimol/B4: 12.1276	Sterimol/L: 16.46

Surface and Volume Properties
Accessible surface: 684	Positive charged surface: 520.856	Negative charged surface: 163.144	Volume: 396.25
Hydrophobic surface: 638.383	Hydrophilic surface: 45.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.