MMsINC Database Search


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MMsINC code: MMs00295708

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C1N(CCCN(C)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C17H18N2O2/c1-18(2)10-5-11-19-16(20)13-8-3-6-12-7-4-9-14(15(12)13)17(19)21/h3-4,6-9H,5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7236 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.91227	SlogP: 2.3875	Reactive groups: 0

Topological Properties
Globularity: 0.0542035	Sterimol/B1: 2.39529	Sterimol/B2: 3.81279	Sterimol/B3: 4.75807
Sterimol/B4: 5.97516	Sterimol/L: 15.4096

Surface and Volume Properties
Accessible surface: 514.647	Positive charged surface: 353.178	Negative charged surface: 151.112	Volume: 279
Hydrophobic surface: 452.985	Hydrophilic surface: 61.662

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

MMs00295709
ASINEX-ZINC04006372