MMsINC Database Search


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MMsINC code: MMs03860419

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

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

InChI:

InChI=1/C18H23NO/c1-19(2)14-18(13-16-9-5-3-6-10-16)20-15-17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3436 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.20395	SlogP: 2.22537	Reactive groups: 0

Topological Properties
Globularity: 0.136745	Sterimol/B1: 2.97513	Sterimol/B2: 4.153	Sterimol/B3: 5.4076
Sterimol/B4: 6.84074	Sterimol/L: 12.7764

Surface and Volume Properties
Accessible surface: 538.578	Positive charged surface: 393.106	Negative charged surface: 145.472	Volume: 305.25
Hydrophobic surface: 488.739	Hydrophilic surface: 49.839

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:

MMs03860418
PUBCHEM-ZINC06792002