MMsINC Database Search


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MMsINC code: MMs00368782

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(NC)cc1

InChI:

InChI=1/C18H21N3O2/c1-13-20-17-5-3-4-6-18(17)21(13)11-15(22)12-23-16-9-7-14(19-2)8-10-16/h3-10,15,19,22H,11-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6296 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.12952	SlogP: 3.09272	Reactive groups: 0

Topological Properties
Globularity: 0.0556928	Sterimol/B1: 2.15701	Sterimol/B2: 3.1516	Sterimol/B3: 4.53867
Sterimol/B4: 8.39926	Sterimol/L: 18.6818

Surface and Volume Properties
Accessible surface: 587.341	Positive charged surface: 389.81	Negative charged surface: 197.532	Volume: 311.625
Hydrophobic surface: 503.093	Hydrophilic surface: 84.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.