MMsINC Database Search


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MMsINC code: MMs00713306

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)NCCN(C)C

InChI:

InChI=1/C18H23N3O/c1-21(2)14-13-19-18(22)20-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8061 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -3.03802	SlogP: 2.7323	Reactive groups: 1

Topological Properties
Globularity: 0.0865989	Sterimol/B1: 3.88893	Sterimol/B2: 3.92033	Sterimol/B3: 3.99288
Sterimol/B4: 7.38721	Sterimol/L: 16.2335

Surface and Volume Properties
Accessible surface: 594.902	Positive charged surface: 415.298	Negative charged surface: 179.604	Volume: 315.25
Hydrophobic surface: 539.59	Hydrophilic surface: 55.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00713307
CHEMBRIDGE-ZINC02683904