MMsINC Database Search


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MMsINC code: MMs00853221

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C1NC(c2c1[nH]nc2-c1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H19N3O/c1-12(2)13-8-10-15(11-9-13)17-16-18(14-6-4-3-5-7-14)22-23-19(16)20(24)21-17/h3-12,17H,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9881 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.90981	SlogP: 4.1284	Reactive groups: 0

Topological Properties
Globularity: 0.183313	Sterimol/B1: 3.60011	Sterimol/B2: 4.02392	Sterimol/B3: 6.34608
Sterimol/B4: 6.54724	Sterimol/L: 13.0532

Surface and Volume Properties
Accessible surface: 555.93	Positive charged surface: 334.164	Negative charged surface: 221.765	Volume: 315.625
Hydrophobic surface: 371.146	Hydrophilic surface: 184.784

Pharmacophoric Properties
Hydrogen bond donors: 3	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.