MMsINC Database Search


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MMsINC code: MMs01361317

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O=C(NCC([NH+](C)C)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C18H22N2O/c1-14-8-7-11-16(12-14)18(21)19-13-17(20(2)3)15-9-5-4-6-10-15/h4-12,17H,13H2,1-3H3,(H,19,21)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6084 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -3.64633	SlogP: 1.70612	Reactive groups: 0

Topological Properties
Globularity: 0.0973366	Sterimol/B1: 3.12273	Sterimol/B2: 3.50926	Sterimol/B3: 4.28507
Sterimol/B4: 7.45426	Sterimol/L: 14.9604

Surface and Volume Properties
Accessible surface: 549.877	Positive charged surface: 389.828	Negative charged surface: 160.049	Volume: 309.25
Hydrophobic surface: 466.625	Hydrophilic surface: 83.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs01361316
ENAMINE-ZINC03306263