MMsINC Database Search


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

MMsINC code: MMs02310928

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(C(CCN(C)C)c1ncccc1)CCC

InChI:

InChI=1/C14H22N2O/c1-4-7-14(17)12(9-11-16(2)3)13-8-5-6-10-15-13/h5-6,8,10,12H,4,7,9,11H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7639 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -1.34461	SlogP: 2.4861	Reactive groups: 1

Topological Properties
Globularity: 0.0922669	Sterimol/B1: 2.88565	Sterimol/B2: 3.01576	Sterimol/B3: 3.88309
Sterimol/B4: 7.9487	Sterimol/L: 14.487

Surface and Volume Properties
Accessible surface: 507.004	Positive charged surface: 402.331	Negative charged surface: 104.673	Volume: 258.375
Hydrophobic surface: 454.801	Hydrophilic surface: 52.203

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02310929
NCID-ZINC01675591