MMsINC Database Search


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MMsINC code: MMs02863600

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

O=C(C(C[NH+](C)C)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H21NO/c1-19(2)14-17(16-11-7-4-8-12-16)18(20)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1312 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.32869	SlogP: 1.72647	Reactive groups: 1

Topological Properties
Globularity: 0.136155	Sterimol/B1: 2.52517	Sterimol/B2: 2.75943	Sterimol/B3: 4.81919
Sterimol/B4: 8.18124	Sterimol/L: 14.7396

Surface and Volume Properties
Accessible surface: 540.475	Positive charged surface: 375.144	Negative charged surface: 165.331	Volume: 296.375
Hydrophobic surface: 474.77	Hydrophilic surface: 65.705

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02863599
PUBCHEM-ZINC02042527