MMsINC Database Search


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MMsINC code: MMs02300253

Type: Neutral
Formula: C₁₅H₂₂NO+

SMILES:

O1CC[N+](CC1)(CCc1ccccc1)CC=C

InChI:

InChI=1/C15H22NO/c1-2-9-16(11-13-17-14-12-16)10-8-15-6-4-3-5-7-15/h2-7H,1,8-14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.995 kcal/mol

Physical Properties
Molecular Weight: 232.347 g/mol	logS: -1.97513	SlogP: 2.26207	Reactive groups: 0

Topological Properties
Globularity: 0.119427	Sterimol/B1: 2.38946	Sterimol/B2: 2.56822	Sterimol/B3: 4.03608
Sterimol/B4: 6.95414	Sterimol/L: 13.3464

Surface and Volume Properties
Accessible surface: 463.079	Positive charged surface: 322.688	Negative charged surface: 140.391	Volume: 252
Hydrophobic surface: 397.228	Hydrophilic surface: 65.851

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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Ions/Tautomers related molecules: no related molecules available.