MMsINC Database Search


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MMsINC code: MMs03542266

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

OC1(CC[NH+](CC1)CCc1ccccc1)CN

InChI:

InChI=1/C14H22N2O/c15-12-14(17)7-10-16(11-8-14)9-6-13-4-2-1-3-5-13/h1-5,17H,6-12,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0256 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -1.33461	SlogP: -0.40243	Reactive groups: 0

Topological Properties
Globularity: 0.0597949	Sterimol/B1: 3.1085	Sterimol/B2: 3.41213	Sterimol/B3: 3.51047
Sterimol/B4: 3.85464	Sterimol/L: 16.4465

Surface and Volume Properties
Accessible surface: 490.8	Positive charged surface: 367.036	Negative charged surface: 123.764	Volume: 257.625
Hydrophobic surface: 385.075	Hydrophilic surface: 105.725

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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Parent related molecule:

MMs03542265
PUBCHEM-ZINC06096172