MMsINC Database Search


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

MMsINC code: MMs01260317

Type: Neutral
Formula: C₂₀H₃₀N₄O₂

SMILES:

O=C(NC(=O)NC1CCCCC1)CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H30N4O2/c25-19(22-20(26)21-18-9-5-2-6-10-18)16-24-13-11-23(12-14-24)15-17-7-3-1-4-8-17/h1,3-4,7-8,18H,2,5-6,9-16H2,(H2,21,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1082 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -3.1753	SlogP: 2.2291	Reactive groups: 0

Topological Properties
Globularity: 0.0415843	Sterimol/B1: 2.52394	Sterimol/B2: 3.02416	Sterimol/B3: 4.60782
Sterimol/B4: 8.04625	Sterimol/L: 20.171

Surface and Volume Properties
Accessible surface: 670.65	Positive charged surface: 510.485	Negative charged surface: 160.165	Volume: 364.875
Hydrophobic surface: 573.016	Hydrophilic surface: 97.634

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01260318
ENAMINE-ZINC02628140