MMsINC Database Search


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MMsINC code: MMs02355707

Type: Neutral
Formula: C₁₅H₂₂N₂

SMILES:

N1(CCN(CC1)Cc1ccccc1)CC1CC1

InChI:

InChI=1/C15H22N2/c1-2-4-14(5-3-1)12-16-8-10-17(11-9-16)13-15-6-7-15/h1-5,15H,6-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9327 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -1.93177	SlogP: 2.4806	Reactive groups: 0

Topological Properties
Globularity: 0.0827667	Sterimol/B1: 2.74513	Sterimol/B2: 2.98244	Sterimol/B3: 3.9829
Sterimol/B4: 6.07572	Sterimol/L: 14.4836

Surface and Volume Properties
Accessible surface: 498.358	Positive charged surface: 363.886	Negative charged surface: 134.472	Volume: 259
Hydrophobic surface: 443.182	Hydrophilic surface: 55.176

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02355708
NCID-ZINC01733175