MMsINC Database Search


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MMsINC code: MMs02538505

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1c(nc(\C=N\c2ccc(N(C)C)cc2)c1O)-c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-21(2)15-10-8-14(9-11-15)19-12-16-18(22)23-17(20-16)13-6-4-3-5-7-13/h3-12,22H,1-2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5181 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.83945	SlogP: 3.8638	Reactive groups: 0

Topological Properties
Globularity: 0.0172036	Sterimol/B1: 2.52883	Sterimol/B2: 3.16722	Sterimol/B3: 3.80705
Sterimol/B4: 6.97285	Sterimol/L: 18.9908

Surface and Volume Properties
Accessible surface: 593.66	Positive charged surface: 399.088	Negative charged surface: 194.572	Volume: 302.25
Hydrophobic surface: 476.918	Hydrophilic surface: 116.742

Pharmacophoric Properties
Hydrogen bond donors: 1	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.