MMsINC Database Search


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MMsINC code: MMs00073510

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)CC(=O)Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C19H19N3O2/c1-12-8-9-14(10-13(12)2)20-18(23)11-17-15-6-4-5-7-16(15)19(24)22(3)21-17/h4-10H,11H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.479 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.91165	SlogP: 3.12194	Reactive groups: 0

Topological Properties
Globularity: 0.0218638	Sterimol/B1: 2.60446	Sterimol/B2: 3.5694	Sterimol/B3: 4.21895
Sterimol/B4: 6.01151	Sterimol/L: 17.3144

Surface and Volume Properties
Accessible surface: 586.72	Positive charged surface: 384.452	Negative charged surface: 202.268	Volume: 314.375
Hydrophobic surface: 501.064	Hydrophilic surface: 85.656

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: 1

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Ions/Tautomers related molecules: no related molecules available.