MMsINC Database Search


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MMsINC code: MMs00909230

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1Nc2c(C=C1C(=O)NCCc1ccccc1)c(ncc2)C

InChI:

InChI=1/C18H17N3O2/c1-12-14-11-15(18(23)21-16(14)8-10-19-12)17(22)20-9-7-13-5-3-2-4-6-13/h2-6,8,10-11H,7,9H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3195 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.28197	SlogP: 2.08439	Reactive groups: 0

Topological Properties
Globularity: 0.0334847	Sterimol/B1: 1.969	Sterimol/B2: 3.57185	Sterimol/B3: 3.71108
Sterimol/B4: 6.83195	Sterimol/L: 18.6523

Surface and Volume Properties
Accessible surface: 559.42	Positive charged surface: 356.762	Negative charged surface: 202.658	Volume: 295.375
Hydrophobic surface: 447.312	Hydrophilic surface: 112.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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.