MMsINC Database Search


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MMsINC code: MMs00480543

Type: Ionized
Formula: C₁₅H₁₅N₂O₂-

SMILES:

O=C([O-])c1cccc(N)c1Nc1cc(cc(c1)C)C

InChI:

InChI=1/C15H16N2O2/c1-9-6-10(2)8-11(7-9)17-14-12(15(18)19)4-3-5-13(14)16/h3-8,17H,16H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7865 kcal/mol

Physical Properties
Molecular Weight: 255.297 g/mol	logS: -3.90377	SlogP: 1.99274	Reactive groups: 0

Topological Properties
Globularity: 0.092051	Sterimol/B1: 2.19713	Sterimol/B2: 2.56925	Sterimol/B3: 4.59031
Sterimol/B4: 7.39878	Sterimol/L: 13.5322

Surface and Volume Properties
Accessible surface: 486.114	Positive charged surface: 279.771	Negative charged surface: 206.344	Volume: 251.375
Hydrophobic surface: 362.95	Hydrophilic surface: 123.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00480542
AURORAFEINCHEMIE-ZINC06733684