MMsINC Database Search


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

MMsINC code: MMs02401939

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

OCCCN1CC(N(CC1)Cc1ccccc1)C

InChI:

InChI=1/C15H24N2O/c1-14-12-16(8-5-11-18)9-10-17(14)13-15-6-3-2-4-7-15/h2-4,6-7,14,18H,5,8-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6944 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -1.6295	SlogP: 1.8415	Reactive groups: 0

Topological Properties
Globularity: 0.0780821	Sterimol/B1: 2.33546	Sterimol/B2: 3.37862	Sterimol/B3: 3.68719
Sterimol/B4: 7.93022	Sterimol/L: 15.2474

Surface and Volume Properties
Accessible surface: 512.214	Positive charged surface: 383.541	Negative charged surface: 128.672	Volume: 269.75
Hydrophobic surface: 431.787	Hydrophilic surface: 80.427

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02401940
NCID-ZINC04769208