MMsINC Database Search


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MMsINC code: MMs03023425

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O(CC[NH+](CC)CC)c1ccccc1C(=O)CCc1ccccc1C

InChI:

InChI=1/C22H29NO2/c1-4-23(5-2)16-17-25-22-13-9-8-12-20(22)21(24)15-14-19-11-7-6-10-18(19)3/h6-13H,4-5,14-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9773 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -4.4533	SlogP: 3.11399	Reactive groups: 0

Topological Properties
Globularity: 0.191426	Sterimol/B1: 2.30552	Sterimol/B2: 3.10211	Sterimol/B3: 5.98333
Sterimol/B4: 10.1126	Sterimol/L: 15.2966

Surface and Volume Properties
Accessible surface: 626.27	Positive charged surface: 425.427	Negative charged surface: 200.843	Volume: 374.75
Hydrophobic surface: 570.698	Hydrophilic surface: 55.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03023424
PUBCHEM-ZINC03617205