MMsINC Database Search


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MMsINC code: MMs02913240

Type: Neutral
Formula: C₂₀H₃₂N₂

SMILES:

N1(CCN(CC1)CCCc1ccccc1)C1CCC(CC1)C

InChI:

InChI=1/C20H32N2/c1-18-9-11-20(12-10-18)22-16-14-21(15-17-22)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,18,20H,5,8-17H2,1H3/t18-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1336 kcal/mol

Physical Properties
Molecular Weight: 300.49 g/mol	logS: -3.55266	SlogP: 3.81547	Reactive groups: 0

Topological Properties
Globularity: 0.0714269	Sterimol/B1: 2.15396	Sterimol/B2: 3.59976	Sterimol/B3: 4.03377
Sterimol/B4: 7.39837	Sterimol/L: 17.1785

Surface and Volume Properties
Accessible surface: 603.527	Positive charged surface: 456.874	Negative charged surface: 146.653	Volume: 333.875
Hydrophobic surface: 582.149	Hydrophilic surface: 21.378

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

MMs02913241
PUBCHEM-ZINC02734955