MMsINC Database Search


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MMsINC code: MMs00973660

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C(CN1CCCCC1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C17H22N2O2/c1-13(20)19-10-7-14-11-15(5-6-16(14)19)17(21)12-18-8-3-2-4-9-18/h5-6,11H,2-4,7-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1409 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.62916	SlogP: 2.26417	Reactive groups: 0

Topological Properties
Globularity: 0.0302766	Sterimol/B1: 2.22373	Sterimol/B2: 2.85801	Sterimol/B3: 3.51435
Sterimol/B4: 6.88235	Sterimol/L: 16.9096

Surface and Volume Properties
Accessible surface: 528.859	Positive charged surface: 385.995	Negative charged surface: 142.864	Volume: 288
Hydrophobic surface: 459.116	Hydrophilic surface: 69.743

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

MMs00973661
CHEMDIV-ZINC04959084