MMsINC Database Search


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MMsINC code: MMs03519054

Type: Neutral
Formula: C₁₈H₁₈N₃O₂+

SMILES:

O1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H17N3O2/c1-12-2-4-13(5-3-12)18(22)19-14-6-7-16-15(10-14)20-17-11-23-9-8-21(16)17/h2-7,10H,8-9,11H2,1H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.029 kcal/mol

Physical Properties
Molecular Weight: 308.361 g/mol	logS: -4.21497	SlogP: 3.07912	Reactive groups: 0

Topological Properties
Globularity: 0.0147058	Sterimol/B1: 2.54309	Sterimol/B2: 3.15647	Sterimol/B3: 4.14635
Sterimol/B4: 4.37082	Sterimol/L: 18.6976

Surface and Volume Properties
Accessible surface: 561.137	Positive charged surface: 386.374	Negative charged surface: 174.763	Volume: 296.375
Hydrophobic surface: 440.577	Hydrophilic surface: 120.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.