MMsINC Database Search


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MMsINC code: MMs00969092

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C1N(C(c2c1[nH]nc2C)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H19N3O/c1-12-4-8-15(9-5-12)19-17-14(3)21-22-18(17)20(24)23(19)16-10-6-13(2)7-11-16/h4-11,19H,1-3H3,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9796 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.98937	SlogP: 4.18026	Reactive groups: 0

Topological Properties
Globularity: 0.145573	Sterimol/B1: 2.03777	Sterimol/B2: 2.98649	Sterimol/B3: 4.65005
Sterimol/B4: 10.1138	Sterimol/L: 14.5188

Surface and Volume Properties
Accessible surface: 561.726	Positive charged surface: 332.803	Negative charged surface: 228.923	Volume: 313.25
Hydrophobic surface: 460.333	Hydrophilic surface: 101.393

Pharmacophoric Properties
Hydrogen bond donors: 2	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.