MMsINC Database Search


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MMsINC code: MMs00817398

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

O(CC[NH+](C)C1CCCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H25NO/c1-20(17-10-3-2-4-11-17)14-15-21-19-13-7-9-16-8-5-6-12-18(16)19/h5-9,12-13,17H,2-4,10-11,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0719 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -4.65778	SlogP: 3.066	Reactive groups: 0

Topological Properties
Globularity: 0.159534	Sterimol/B1: 2.73267	Sterimol/B2: 3.04838	Sterimol/B3: 6.36898
Sterimol/B4: 7.11716	Sterimol/L: 15.1926

Surface and Volume Properties
Accessible surface: 562.826	Positive charged surface: 400.667	Negative charged surface: 149.656	Volume: 312.125
Hydrophobic surface: 538.008	Hydrophilic surface: 24.818

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

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Parent related molecule:

MMs00817397
CHEMBRIDGE-ZINC04978710