MMsINC Database Search


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MMsINC code: MMs02339938

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

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

InChI:

InChI=1/C15H22N2O2/c1-11(2)17(12(3)4)10-14(18)16-15(19)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,16,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8305 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -3.10066	SlogP: 0.6447	Reactive groups: 0

Topological Properties
Globularity: 0.0897684	Sterimol/B1: 2.35644	Sterimol/B2: 3.7384	Sterimol/B3: 4.19412
Sterimol/B4: 6.50057	Sterimol/L: 15.748

Surface and Volume Properties
Accessible surface: 528.586	Positive charged surface: 331.287	Negative charged surface: 197.299	Volume: 281.875
Hydrophobic surface: 390.474	Hydrophilic surface: 138.112

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:

MMs02339937
NCID-ZINC01713440