MMsINC Database Search


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MMsINC code: MMs02686097

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

OC(C(O)c1ccc(N(C)C)cc1)(C)c1nc2c(n1C)cccc2

InChI:

InChI=1/C19H23N3O2/c1-19(24,17(23)13-9-11-14(12-10-13)21(2)3)18-20-15-7-5-6-8-16(15)22(18)4/h5-12,17,23-24H,1-4H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.026 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.12141	SlogP: 3.3466	Reactive groups: 0

Topological Properties
Globularity: 0.0727805	Sterimol/B1: 2.32277	Sterimol/B2: 3.53915	Sterimol/B3: 5.12737
Sterimol/B4: 5.37221	Sterimol/L: 18.1566

Surface and Volume Properties
Accessible surface: 575.81	Positive charged surface: 405.479	Negative charged surface: 170.33	Volume: 326.375
Hydrophobic surface: 489.047	Hydrophilic surface: 86.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.