MMsINC Database Search


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

MMsINC code: MMs02243048

Type: Tautomer
Formula: C₁₇H₂₄ClN₃+2

SMILES:

Clc1ccc(cc1)C(N(CC[NH+](C)C)c1[nH+]cccc1)C

InChI:

InChI=1/C17H22ClN3/c1-14(15-7-9-16(18)10-8-15)21(13-12-20(2)3)17-6-4-5-11-19-17/h4-11,14H,12-13H2,1-3H3/p+2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0546 kcal/mol

Physical Properties
Molecular Weight: 305.853 g/mol	logS: -3.04392	SlogP: 1.9617	Reactive groups: 0

Topological Properties
Globularity: 0.166814	Sterimol/B1: 2.22141	Sterimol/B2: 3.7156	Sterimol/B3: 5.71129
Sterimol/B4: 8.04793	Sterimol/L: 14.8526

Surface and Volume Properties
Accessible surface: 568.08	Positive charged surface: 390.103	Negative charged surface: 177.977	Volume: 324.125
Hydrophobic surface: 469.028	Hydrophilic surface: 99.052

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

Parent related molecule:

MMs02243047
NCID-ZINC01587109