MMsINC Database Search


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MMsINC code: MMs02327010

Type: Neutral
Formula: C₁₄H₂₂N₂

SMILES:

N1(CCN(CC1c1ccccc1)CC)CC

InChI:

InChI=1/C14H22N2/c1-3-15-10-11-16(4-2)14(12-15)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5984 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -1.95748	SlogP: 2.4806	Reactive groups: 0

Topological Properties
Globularity: 0.131655	Sterimol/B1: 2.96927	Sterimol/B2: 3.44609	Sterimol/B3: 3.8782
Sterimol/B4: 6.59391	Sterimol/L: 13.4395

Surface and Volume Properties
Accessible surface: 459.316	Positive charged surface: 343.588	Negative charged surface: 115.728	Volume: 243.875
Hydrophobic surface: 413.385	Hydrophilic surface: 45.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02327012
NCID-ZINC01696237