MMsINC Database Search


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MMsINC code: MMs00556212

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C/1N(c2c(cc(cc2)C)\C\1=C/C1=Nc2c(cccc2)C(=O)N1C)C

InChI:

InChI=1/C20H17N3O2/c1-12-8-9-17-14(10-12)15(20(25)22(17)2)11-18-21-16-7-5-4-6-13(16)19(24)23(18)3/h4-11H,1-3H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.817 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.08763	SlogP: 3.17062	Reactive groups: 0

Topological Properties
Globularity: 0.015261	Sterimol/B1: 2.11674	Sterimol/B2: 3.38394	Sterimol/B3: 3.81285
Sterimol/B4: 7.32795	Sterimol/L: 16.4653

Surface and Volume Properties
Accessible surface: 565.69	Positive charged surface: 372.951	Negative charged surface: 192.739	Volume: 317.125
Hydrophobic surface: 500.247	Hydrophilic surface: 65.443

Pharmacophoric Properties
Hydrogen bond donors: 0	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.