MMsINC Database Search


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

MMsINC code: MMs00802240

Type: Neutral
Formula: C₁₈H₂₇ClN₄O₂

SMILES:

Clc1ccc(cc1)CN1CCN(CC1)CCNC(=O)C(=O)NC(C)C

InChI:

InChI=1/C18H27ClN4O2/c1-14(2)21-18(25)17(24)20-7-8-22-9-11-23(12-10-22)13-15-3-5-16(19)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6609 kcal/mol

Physical Properties
Molecular Weight: 366.893 g/mol	logS: -3.03691	SlogP: 1.3648	Reactive groups: 0

Topological Properties
Globularity: 0.0311636	Sterimol/B1: 3.52352	Sterimol/B2: 3.57923	Sterimol/B3: 4.15555
Sterimol/B4: 6.90951	Sterimol/L: 20.4499

Surface and Volume Properties
Accessible surface: 679.162	Positive charged surface: 455.842	Negative charged surface: 223.32	Volume: 358
Hydrophobic surface: 529.649	Hydrophilic surface: 149.513

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

MMs00802241
CHEMBRIDGE-ZINC04845816