MMsINC Database Search


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MMsINC code: MMs01066618

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(Nc1c2CCCCc2ccc1)c1[nH]nc(c1)C1CC1

InChI:

InChI=1/C17H19N3O/c21-17(16-10-15(19-20-16)12-8-9-12)18-14-7-3-5-11-4-1-2-6-13(11)14/h3,5,7,10,12H,1-2,4,6,8-9H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9227 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.12151	SlogP: 3.41814	Reactive groups: 0

Topological Properties
Globularity: 0.0248317	Sterimol/B1: 2.56246	Sterimol/B2: 2.92765	Sterimol/B3: 3.31295
Sterimol/B4: 7.37327	Sterimol/L: 16.6457

Surface and Volume Properties
Accessible surface: 533.8	Positive charged surface: 337.108	Negative charged surface: 196.693	Volume: 279.75
Hydrophobic surface: 400.109	Hydrophilic surface: 133.691

Pharmacophoric Properties
Hydrogen bond donors: 3	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.