MMsINC Database Search


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MMsINC code: MMs00801984

Type: Ionized
Formula: C₂₁H₂₈NO+

SMILES:

O(CC[NH+]1CCCC1)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C21H27NO/c1-21(2,18-8-4-3-5-9-18)19-10-12-20(13-11-19)23-17-16-22-14-6-7-15-22/h3-5,8-13H,6-7,14-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9458 kcal/mol

Physical Properties
Molecular Weight: 310.461 g/mol	logS: -5.00796	SlogP: 3.07	Reactive groups: 0

Topological Properties
Globularity: 0.0635268	Sterimol/B1: 2.4081	Sterimol/B2: 3.26534	Sterimol/B3: 4.63764
Sterimol/B4: 6.86336	Sterimol/L: 17.9005

Surface and Volume Properties
Accessible surface: 608.866	Positive charged surface: 446.02	Negative charged surface: 162.846	Volume: 346.125
Hydrophobic surface: 553.758	Hydrophilic surface: 55.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00801983
CHEMBRIDGE-ZINC04845557