MMsINC Database Search


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MMsINC code: MMs03060292

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O(CC)c1cc(ccc1)C(N1CCNCC1)C

InChI:

InChI=1/C14H22N2O/c1-3-17-14-6-4-5-13(11-14)12(2)16-9-7-15-8-10-16/h4-6,11-12,15H,3,7-10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1386 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -1.87691	SlogP: 2.147	Reactive groups: 0

Topological Properties
Globularity: 0.1417	Sterimol/B1: 2.42353	Sterimol/B2: 3.05034	Sterimol/B3: 4.52846
Sterimol/B4: 6.40675	Sterimol/L: 14.1237

Surface and Volume Properties
Accessible surface: 492.829	Positive charged surface: 388.893	Negative charged surface: 103.935	Volume: 255.25
Hydrophobic surface: 410.662	Hydrophilic surface: 82.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03060293
PUBCHEM-ZINC03729291