MMsINC Database Search


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MMsINC code: MMs01388362

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(CC[NH+](CC(=O)NC(C)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C19H24N2O2/c1-16(17-9-5-3-6-10-17)20-19(22)15-21(2)13-14-23-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,20,22)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1459 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -3.57644	SlogP: 1.553	Reactive groups: 0

Topological Properties
Globularity: 0.0604516	Sterimol/B1: 2.53442	Sterimol/B2: 2.69548	Sterimol/B3: 5.28211
Sterimol/B4: 6.89476	Sterimol/L: 19.1529

Surface and Volume Properties
Accessible surface: 631.292	Positive charged surface: 428.102	Negative charged surface: 203.19	Volume: 333.75
Hydrophobic surface: 548.836	Hydrophilic surface: 82.456

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:

MMs01388361
ENAMINE-ZINC03349075