MMsINC Database Search


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MMsINC code: MMs00307301

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NCC

InChI:

InChI=1/C14H20N2O2/c1-2-15-14(17)13-5-3-12(4-6-13)11-16-7-9-18-10-8-16/h3-6H,2,7-11H2,1H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5092 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -1.99676	SlogP: 0.1178	Reactive groups: 0

Topological Properties
Globularity: 0.0692032	Sterimol/B1: 3.23636	Sterimol/B2: 3.40856	Sterimol/B3: 3.7446
Sterimol/B4: 5.24245	Sterimol/L: 16.6126

Surface and Volume Properties
Accessible surface: 510.46	Positive charged surface: 393.633	Negative charged surface: 116.827	Volume: 261.375
Hydrophobic surface: 406.197	Hydrophilic surface: 104.263

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00307300
ASINEX-ZINC04130106