MMsINC Database Search


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MMsINC code: MMs02342494

Type: Neutral
Formula: C₁₅H₂₄NO₂+

SMILES:

OC1(CC[N+](CC1)(Cc1ccccc1)C)CCO

InChI:

InChI=1/C15H24NO2/c1-16(13-14-5-3-2-4-6-14)10-7-15(18,8-11-16)9-12-17/h2-6,17-18H,7-13H2,1H3/q+1/t15-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9748 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -1.47502	SlogP: 1.8069	Reactive groups: 0

Topological Properties
Globularity: 0.122942	Sterimol/B1: 2.50047	Sterimol/B2: 2.65123	Sterimol/B3: 4.13433
Sterimol/B4: 7.08512	Sterimol/L: 13.5126

Surface and Volume Properties
Accessible surface: 468.5	Positive charged surface: 349.696	Negative charged surface: 118.804	Volume: 261.625
Hydrophobic surface: 357.368	Hydrophilic surface: 111.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.