MMsINC Database Search


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MMsINC code: MMs00812973

Type: Ionized
Formula: C₁₅H₂₄NO+

SMILES:

OCC1CCC[NH+](C1)Cc1ccc(cc1)CC

InChI:

InChI=1/C15H23NO/c1-2-13-5-7-14(8-6-13)10-16-9-3-4-15(11-16)12-17/h5-8,15,17H,2-4,9-12H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.165 kcal/mol

Physical Properties
Molecular Weight: 234.363 g/mol	logS: -2.64725	SlogP: 1.30257	Reactive groups: 0

Topological Properties
Globularity: 0.0752961	Sterimol/B1: 3.19202	Sterimol/B2: 3.19686	Sterimol/B3: 3.88015
Sterimol/B4: 4.7613	Sterimol/L: 16.4616

Surface and Volume Properties
Accessible surface: 504.145	Positive charged surface: 383.151	Negative charged surface: 120.994	Volume: 263.75
Hydrophobic surface: 420.788	Hydrophilic surface: 83.357

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

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:

MMs00812972
CHEMBRIDGE-ZINC04948955