MMsINC Database Search


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MMsINC code: MMs00046470

Type: Neutral
Formula: C₁₄H₂₂N₂

SMILES:

NCCN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C14H22N2/c15-8-11-16-9-6-14(7-10-16)12-13-4-2-1-3-5-13/h1-5,14H,6-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8743 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -1.95132	SlogP: 1.89977	Reactive groups: 0

Topological Properties
Globularity: 0.083575	Sterimol/B1: 2.77911	Sterimol/B2: 2.94199	Sterimol/B3: 3.93545
Sterimol/B4: 6.02693	Sterimol/L: 14.5988

Surface and Volume Properties
Accessible surface: 476.112	Positive charged surface: 361.838	Negative charged surface: 114.273	Volume: 243.875
Hydrophobic surface: 406.478	Hydrophilic surface: 69.634

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00046472
APOLLO-ZINC00161949