MMsINC Database Search


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MMsINC code: MMs00368783

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0296 kcal/mol

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

Topological Properties
Globularity: 0.054124	Sterimol/B1: 2.27201	Sterimol/B2: 3.24189	Sterimol/B3: 4.42532
Sterimol/B4: 8.14385	Sterimol/L: 18.7981

Surface and Volume Properties
Accessible surface: 588.999	Positive charged surface: 390.276	Negative charged surface: 198.723	Volume: 314.375
Hydrophobic surface: 501.743	Hydrophilic surface: 87.256

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.