MMsINC Database Search


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MMsINC code: MMs00853032

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C1N(C)C(=O)N=C2N(c3c(C=C12)cccc3)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1021 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.3305	SlogP: 3.82904	Reactive groups: 0

Topological Properties
Globularity: 0.132369	Sterimol/B1: 3.57528	Sterimol/B2: 3.58909	Sterimol/B3: 4.84915
Sterimol/B4: 8.98203	Sterimol/L: 14.0275

Surface and Volume Properties
Accessible surface: 559.675	Positive charged surface: 337.43	Negative charged surface: 222.245	Volume: 317.625
Hydrophobic surface: 471.16	Hydrophilic surface: 88.515

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.