MMsINC Database Search


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MMsINC code: MMs00911780

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C(N(C(C(=O)Nc1ccc(cc1)C(C)C)c1ccccc1)C)c1nccnc1

InChI:

InChI=1/C23H24N4O2/c1-16(2)17-9-11-19(12-10-17)26-22(28)21(18-7-5-4-6-8-18)27(3)23(29)20-15-24-13-14-25-20/h4-16,21H,1-3H3,(H,26,28)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.8 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -4.33035	SlogP: 4.1475	Reactive groups: 0

Topological Properties
Globularity: 0.0841468	Sterimol/B1: 3.19779	Sterimol/B2: 4.39237	Sterimol/B3: 4.95245
Sterimol/B4: 7.90185	Sterimol/L: 18.4023

Surface and Volume Properties
Accessible surface: 680.807	Positive charged surface: 465.165	Negative charged surface: 215.642	Volume: 384.25
Hydrophobic surface: 559.349	Hydrophilic surface: 121.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.