MMsINC Database Search


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MMsINC code: MMs02354081

Type: Ionized
Formula: C₂₀H₃₂NO₂+

SMILES:

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

InChI:

InChI=1/C20H31NO2/c1-7-19(22)23-20(14-13-16(2)3,17(4)15-21(5)6)18-11-9-8-10-12-18/h8-13,17H,7,14-15H2,1-6H3/p+1/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9677 kcal/mol

Physical Properties
Molecular Weight: 318.481 g/mol	logS: -3.60518	SlogP: 3.2835	Reactive groups: 1

Topological Properties
Globularity: 0.505242	Sterimol/B1: 2.1991	Sterimol/B2: 2.90041	Sterimol/B3: 7.87605
Sterimol/B4: 8.49175	Sterimol/L: 13.1932

Surface and Volume Properties
Accessible surface: 598.983	Positive charged surface: 439.402	Negative charged surface: 159.581	Volume: 363
Hydrophobic surface: 502.048	Hydrophilic surface: 96.935

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:

MMs02354080
NCID-ZINC01731190