MMsINC Database Search


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

MMsINC code: MMs01666276

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C)C(NC(CC)CC)C

InChI:

InChI=1/C15H24N2O/c1-5-13(6-2)16-12(4)15(18)17-14-9-7-11(3)8-10-14/h7-10,12-13,16H,5-6H2,1-4H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6041 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -3.213	SlogP: 3.10022	Reactive groups: 0

Topological Properties
Globularity: 0.0842714	Sterimol/B1: 2.47119	Sterimol/B2: 3.19843	Sterimol/B3: 4.16783
Sterimol/B4: 6.85668	Sterimol/L: 15.6025

Surface and Volume Properties
Accessible surface: 521.587	Positive charged surface: 343.198	Negative charged surface: 178.39	Volume: 275.25
Hydrophobic surface: 425.329	Hydrophilic surface: 96.258

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01666277
ENAMINE-ZINC06509851