MMsINC Database Search


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MMsINC code: MMs00260086

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

OCCC1[NH+](CCNC1)Cc1cc(ccc1)C

InChI:

InChI=1/C14H22N2O/c1-12-3-2-4-13(9-12)11-16-7-6-15-10-14(16)5-8-17/h2-4,9,14-15,17H,5-8,10-11H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7474 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -1.62087	SlogP: 0.00052	Reactive groups: 0

Topological Properties
Globularity: 0.159969	Sterimol/B1: 2.2922	Sterimol/B2: 3.34026	Sterimol/B3: 5.54955
Sterimol/B4: 6.66255	Sterimol/L: 13.0011

Surface and Volume Properties
Accessible surface: 491.086	Positive charged surface: 373.669	Negative charged surface: 117.418	Volume: 259.375
Hydrophobic surface: 396.576	Hydrophilic surface: 94.51

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

MMs00260085
ASINEX-ZINC01926695