MMsINC Database Search


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MMsINC code: MMs01180095

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

o1c2c(cc1CN(C(=O)c1n(cnc1)C)C(C)C)cccc2

InChI:

InChI=1/C17H19N3O2/c1-12(2)20(17(21)15-9-18-11-19(15)3)10-14-8-13-6-4-5-7-16(13)22-14/h4-9,11-12H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.955 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -4.09674	SlogP: 3.8427	Reactive groups: 0

Topological Properties
Globularity: 0.100933	Sterimol/B1: 2.51347	Sterimol/B2: 3.39347	Sterimol/B3: 3.89649
Sterimol/B4: 8.59006	Sterimol/L: 14.8617

Surface and Volume Properties
Accessible surface: 532.022	Positive charged surface: 357.858	Negative charged surface: 170.08	Volume: 291
Hydrophobic surface: 439.071	Hydrophilic surface: 92.951

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