MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02301560

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NCC)C1Cc2c(N(C1)CC)cccc2

InChI:

InChI=1/C14H20N2O/c1-3-15-14(17)12-9-11-7-5-6-8-13(11)16(4-2)10-12/h5-8,12H,3-4,9-10H2,1-2H3,(H,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1576 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.07963	SlogP: 1.82127	Reactive groups: 0

Topological Properties
Globularity: 0.040963	Sterimol/B1: 2.58204	Sterimol/B2: 3.09968	Sterimol/B3: 5.14815
Sterimol/B4: 5.81143	Sterimol/L: 14.2587

Surface and Volume Properties
Accessible surface: 476.212	Positive charged surface: 334.689	Negative charged surface: 141.523	Volume: 245.5
Hydrophobic surface: 385.281	Hydrophilic surface: 90.931

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.