MMsINC Database Search


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MMsINC code: MMs00735929

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C16H24N2O2/c1-14(7-8-15-5-3-2-4-6-15)17-16(19)13-18-9-11-20-12-10-18/h2-6,14H,7-13H2,1H3,(H,17,19)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6832 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.28644	SlogP: 0.03897	Reactive groups: 0

Topological Properties
Globularity: 0.0783499	Sterimol/B1: 2.13436	Sterimol/B2: 3.61754	Sterimol/B3: 3.69203
Sterimol/B4: 8.81113	Sterimol/L: 16.0124

Surface and Volume Properties
Accessible surface: 564.578	Positive charged surface: 421.365	Negative charged surface: 143.212	Volume: 298.625
Hydrophobic surface: 475.24	Hydrophilic surface: 89.338

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:

MMs00735928
CHEMBRIDGE-ZINC02886300