MMsINC Database Search


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MMsINC code: MMs03106804

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O(C)c1ccccc1-c1nc(N(C)C)c2c(n1)cccc2

InChI:

InChI=1/C17H17N3O/c1-20(2)17-12-8-4-6-10-14(12)18-16(19-17)13-9-5-7-11-15(13)21-3/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.419 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -5.10913	SlogP: 3.3714	Reactive groups: 0

Topological Properties
Globularity: 0.0518551	Sterimol/B1: 2.3667	Sterimol/B2: 2.78014	Sterimol/B3: 4.78694
Sterimol/B4: 8.42352	Sterimol/L: 12.9359

Surface and Volume Properties
Accessible surface: 516.631	Positive charged surface: 371.956	Negative charged surface: 135.151	Volume: 283.375
Hydrophobic surface: 495.52	Hydrophilic surface: 21.111

Pharmacophoric Properties
Hydrogen bond donors: 0	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.