MMsINC Database Search


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MMsINC code: MMs00612417

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(C)c1cccc(CNc2cc3ncn(c3cc2)CC)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7179 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.27859	SlogP: 3.9153	Reactive groups: 0

Topological Properties
Globularity: 0.0614708	Sterimol/B1: 2.14287	Sterimol/B2: 3.33365	Sterimol/B3: 5.06705
Sterimol/B4: 5.44889	Sterimol/L: 17.5049

Surface and Volume Properties
Accessible surface: 563.961	Positive charged surface: 400.491	Negative charged surface: 163.469	Volume: 294.5
Hydrophobic surface: 446.478	Hydrophilic surface: 117.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.