MMsINC Database Search


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MMsINC code: MMs01745539

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C1N(C)C(=O)N=C2N(c3c(C=C12)cccc3)c1cccc(C)c1C

InChI:

InChI=1/C20H17N3O2/c1-12-7-6-10-16(13(12)2)23-17-9-5-4-8-14(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)=70.6408 kcal/mol

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

Topological Properties
Globularity: 0.174303	Sterimol/B1: 2.67508	Sterimol/B2: 3.19042	Sterimol/B3: 5.99749
Sterimol/B4: 9.10181	Sterimol/L: 13.6207

Surface and Volume Properties
Accessible surface: 549.637	Positive charged surface: 331.491	Negative charged surface: 218.145	Volume: 315.375
Hydrophobic surface: 461.827	Hydrophilic surface: 87.81

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.