MMsINC Database Search


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MMsINC code: MMs00341276

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(CCCCn1nnc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C17H19N3O/c1-14-8-10-15(11-9-14)21-13-5-4-12-20-17-7-3-2-6-16(17)18-19-20/h2-3,6-11H,4-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4876 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.77285	SlogP: 3.86532	Reactive groups: 0

Topological Properties
Globularity: 0.0470869	Sterimol/B1: 2.53572	Sterimol/B2: 3.65272	Sterimol/B3: 4.20347
Sterimol/B4: 5.52709	Sterimol/L: 18.3336

Surface and Volume Properties
Accessible surface: 572.353	Positive charged surface: 335.507	Negative charged surface: 236.846	Volume: 287.25
Hydrophobic surface: 506.481	Hydrophilic surface: 65.872

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.