MMsINC Database Search


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MMsINC code: MMs03151610

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(N1CCCC1)Cc1c2cc(ccc2[nH]c1C)CC

InChI:

InChI=1/C17H22N2O/c1-3-13-6-7-16-15(10-13)14(12(2)18-16)11-17(20)19-8-4-5-9-19/h6-7,10,18H,3-5,8-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9471 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.6313	SlogP: 3.20356	Reactive groups: 0

Topological Properties
Globularity: 0.0834079	Sterimol/B1: 2.50743	Sterimol/B2: 2.93641	Sterimol/B3: 3.92464
Sterimol/B4: 9.39056	Sterimol/L: 14.0781

Surface and Volume Properties
Accessible surface: 548.729	Positive charged surface: 384.949	Negative charged surface: 159.408	Volume: 286
Hydrophobic surface: 473.53	Hydrophilic surface: 75.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.