MMsINC Database Search


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MMsINC code: MMs02340914

Type: Ionized
Formula: C₁₅H₁₇N₂O+

SMILES:

O=C1c2c([nH]c3c2cccc3)C2[NH+](C1)CCCC2

InChI:

InChI=1/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7924 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -2.88266	SlogP: 1.5696	Reactive groups: 0

Topological Properties
Globularity: 0.0439435	Sterimol/B1: 2.85076	Sterimol/B2: 3.32215	Sterimol/B3: 4.47763
Sterimol/B4: 4.66966	Sterimol/L: 13.7754

Surface and Volume Properties
Accessible surface: 448.025	Positive charged surface: 303.049	Negative charged surface: 139.413	Volume: 240.375
Hydrophobic surface: 367.26	Hydrophilic surface: 80.765

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

search links for this molecule:

Parent related molecule:

MMs02340913
NCID-ZINC01714868