MMsINC Database Search


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MMsINC code: MMs00073710

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(C(=O)C1(CCCC1)c1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C20H27NO2/c1-21-16-9-10-17(21)14-18(13-16)23-19(22)20(11-5-6-12-20)15-7-3-2-4-8-15/h2-4,7-8,16-18H,5-6,9-14H2,1H3/p+1/t16-,17+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8132 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -4.13828	SlogP: 2.2497	Reactive groups: 0

Topological Properties
Globularity: 0.130409	Sterimol/B1: 2.75482	Sterimol/B2: 4.40052	Sterimol/B3: 5.03341
Sterimol/B4: 6.06443	Sterimol/L: 14.0869

Surface and Volume Properties
Accessible surface: 572.09	Positive charged surface: 430.578	Negative charged surface: 141.511	Volume: 331.625
Hydrophobic surface: 522.35	Hydrophilic surface: 49.74

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

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:

MMs00073709
ASINEX-ZINC00093683