MMsINC Database Search


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MMsINC code: MMs00785704

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(Nc1ccncc1)CC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C17H22N2O/c20-16(19-15-1-3-18-4-2-15)11-17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14H,5-11H2,(H,18,19,20)/t12-,13+,14-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.933 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -4.86882	SlogP: 3.6266	Reactive groups: 0

Topological Properties
Globularity: 0.110351	Sterimol/B1: 3.02011	Sterimol/B2: 3.75458	Sterimol/B3: 3.99367
Sterimol/B4: 5.20584	Sterimol/L: 14.4431

Surface and Volume Properties
Accessible surface: 490.343	Positive charged surface: 392.148	Negative charged surface: 98.1949	Volume: 270.25
Hydrophobic surface: 446.039	Hydrophilic surface: 44.304

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.