MMsINC Database Search


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MMsINC code: MMs00560400

Type: Ionized
Formula: C₂₀H₃₂NO₂+

SMILES:

O(C(=O)CC)C1(CC(C[NH+](C)C1C)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C20H31NO2/c1-7-18(22)23-20(16-11-9-8-10-12-16)13-17(19(3,4)5)14-21(6)15(20)2/h8-12,15,17H,7,13-14H2,1-6H3/p+1/t15-,17+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0717 kcal/mol

Physical Properties
Molecular Weight: 318.481 g/mol	logS: -4.47626	SlogP: 3.1158	Reactive groups: 1

Topological Properties
Globularity: 0.428418	Sterimol/B1: 2.22592	Sterimol/B2: 4.36926	Sterimol/B3: 5.89119
Sterimol/B4: 9.58956	Sterimol/L: 13.6347

Surface and Volume Properties
Accessible surface: 582.091	Positive charged surface: 420.159	Negative charged surface: 161.932	Volume: 353.75
Hydrophobic surface: 463.325	Hydrophilic surface: 118.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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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Parent related molecule:

MMs00560399
CHEMBLOCK-ZINC04594135