MMsINC Database Search


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MMsINC code: MMs00497764

Type: Ionized
Formula: C₁₅H₂₂N₃O₂+

SMILES:

O=C(C)c1ccc(NC(=O)CN2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C15H21N3O2/c1-12(19)13-3-5-14(6-4-13)16-15(20)11-18-9-7-17(2)8-10-18/h3-6H,7-11H2,1-2H3,(H,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4114 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -1.81947	SlogP: -0.342	Reactive groups: 0

Topological Properties
Globularity: 0.0384431	Sterimol/B1: 2.55295	Sterimol/B2: 3.49947	Sterimol/B3: 3.75041
Sterimol/B4: 3.78218	Sterimol/L: 18.6885

Surface and Volume Properties
Accessible surface: 551.826	Positive charged surface: 412.249	Negative charged surface: 139.577	Volume: 283.75
Hydrophobic surface: 420.05	Hydrophilic surface: 131.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00497763
CHEMBLOCK-ZINC00100875