MMsINC Database Search


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MMsINC code: MMs01232714

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C(=O)Cn1c2c(c3nc4c(nc13)cccc4)cccc2C)CC

InChI:

InChI=1/C19H17N3O2/c1-3-24-16(23)11-22-18-12(2)7-6-8-13(18)17-19(22)21-15-10-5-4-9-14(15)20-17/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3878 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.28894	SlogP: 3.87562	Reactive groups: 1

Topological Properties
Globularity: 0.057757	Sterimol/B1: 2.28964	Sterimol/B2: 2.57431	Sterimol/B3: 3.80208
Sterimol/B4: 10.2106	Sterimol/L: 15.3016

Surface and Volume Properties
Accessible surface: 567.912	Positive charged surface: 349.885	Negative charged surface: 212.558	Volume: 306.75
Hydrophobic surface: 475.777	Hydrophilic surface: 92.135

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.