MMsINC Database Search


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MMsINC code: MMs00096298

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(CC)c1ccc(cc1)CNc1cc2ncn(c2cc1)C

InChI:

InChI=1/C17H19N3O/c1-3-21-15-7-4-13(5-8-15)11-18-14-6-9-17-16(10-14)19-12-20(17)2/h4-10,12,18H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9246 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.64054	SlogP: 4.2097	Reactive groups: 0

Topological Properties
Globularity: 0.0344951	Sterimol/B1: 3.19528	Sterimol/B2: 3.43786	Sterimol/B3: 4.07966
Sterimol/B4: 4.19284	Sterimol/L: 19.3968

Surface and Volume Properties
Accessible surface: 560.244	Positive charged surface: 392.121	Negative charged surface: 168.123	Volume: 289
Hydrophobic surface: 484.174	Hydrophilic surface: 76.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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.