MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02102867

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(CC)c1cc([nH]c1)C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C18H21N3O2/c1-2-17(22)14-12-16(19-13-14)18(23)21-10-8-20(9-11-21)15-6-4-3-5-7-15/h3-7,12-13,19H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.241 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.40579	SlogP: 2.5698	Reactive groups: 0

Topological Properties
Globularity: 0.0580152	Sterimol/B1: 2.82761	Sterimol/B2: 3.54901	Sterimol/B3: 4.63752
Sterimol/B4: 6.13037	Sterimol/L: 18.0672

Surface and Volume Properties
Accessible surface: 570.8	Positive charged surface: 363.133	Negative charged surface: 207.667	Volume: 308.5
Hydrophobic surface: 434.297	Hydrophilic surface: 136.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.