MMsINC Database Search


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MMsINC code: MMs02317799

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C1N2C(CC1N1CCCCC1)CCc1c2cccc1

InChI:

InChI=1/C17H22N2O/c20-17-16(18-10-4-1-5-11-18)12-14-9-8-13-6-2-3-7-15(13)19(14)17/h2-3,6-7,14,16H,1,4-5,8-12H2/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8406 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -2.86927	SlogP: 2.59257	Reactive groups: 0

Topological Properties
Globularity: 0.128414	Sterimol/B1: 3.19077	Sterimol/B2: 3.79272	Sterimol/B3: 4.141
Sterimol/B4: 6.75412	Sterimol/L: 13.4692

Surface and Volume Properties
Accessible surface: 489.58	Positive charged surface: 357.401	Negative charged surface: 132.18	Volume: 274.75
Hydrophobic surface: 468.133	Hydrophilic surface: 21.447

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02317800
NCID-ZINC01684348