MMsINC Database Search


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MMsINC code: MMs02849821

Type: Neutral
Formula: C₂₀H₃₄NO₂+

SMILES:

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

InChI:

InChI=1/C20H34NO2/c1-8-16(2)18(17-12-10-9-11-13-17)19(22)23-15-20(3,4)14-21(5,6)7/h9-13,16,18H,8,14-15H2,1-7H3/q+1/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.772 kcal/mol

Physical Properties
Molecular Weight: 320.497 g/mol	logS: -3.94833	SlogP: 4.0919	Reactive groups: 0

Topological Properties
Globularity: 0.0853887	Sterimol/B1: 2.18643	Sterimol/B2: 3.32407	Sterimol/B3: 4.37452
Sterimol/B4: 7.57706	Sterimol/L: 16.697

Surface and Volume Properties
Accessible surface: 589.111	Positive charged surface: 440.398	Negative charged surface: 148.713	Volume: 351.125
Hydrophobic surface: 456.411	Hydrophilic surface: 132.7

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

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Ions/Tautomers related molecules: no related molecules available.