MMsINC Database Search


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MMsINC code: MMs02865682

Type: Ionized
Formula: C₁₄H₂₃N₂O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C14H22N2O2/c1-18-12-14(17)11-15-7-9-16(10-8-15)13-5-3-2-4-6-13/h2-6,14,17H,7-12H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3452 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -1.27473	SlogP: -0.6012	Reactive groups: 0

Topological Properties
Globularity: 0.0426719	Sterimol/B1: 3.35524	Sterimol/B2: 3.39226	Sterimol/B3: 3.42872
Sterimol/B4: 4.04669	Sterimol/L: 17.611

Surface and Volume Properties
Accessible surface: 517.334	Positive charged surface: 417.705	Negative charged surface: 99.6288	Volume: 267.25
Hydrophobic surface: 451.412	Hydrophilic surface: 65.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02865681
PUBCHEM-ZINC02048079