MMsINC Database Search


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MMsINC code: MMs02313322

Type: Ionized
Formula: C₁₉H₃₀NO+

SMILES:

OC1(CC2[NH+](CC1CC(C)C)CCc1c2cccc1)CC

InChI:

InChI=1/C19H29NO/c1-4-19(21)12-18-17-8-6-5-7-15(17)9-10-20(18)13-16(19)11-14(2)3/h5-8,14,16,18,21H,4,9-13H2,1-3H3/p+1/t16-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7044 kcal/mol

Physical Properties
Molecular Weight: 288.455 g/mol	logS: -4.04206	SlogP: 2.47127	Reactive groups: 0

Topological Properties
Globularity: 0.177343	Sterimol/B1: 2.13208	Sterimol/B2: 3.81348	Sterimol/B3: 4.3058
Sterimol/B4: 8.78248	Sterimol/L: 14.0354

Surface and Volume Properties
Accessible surface: 546.299	Positive charged surface: 393.167	Negative charged surface: 153.133	Volume: 320.625
Hydrophobic surface: 451.54	Hydrophilic surface: 94.759

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02313321
NCID-ZINC01678590