MMsINC Database Search


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MMsINC code: MMs01130778

Type: Ionized
Formula: C₁₉H₂₉ClN₃O₂+

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(CC1C)C(=O)CC[NH2+]CC(C)C

InChI:

InChI=1/C19H28ClN3O2/c1-14(2)12-21-9-8-18(24)22-10-11-23(15(3)13-22)19(25)16-4-6-17(20)7-5-16/h4-7,14-15,21H,8-13H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1328 kcal/mol

Physical Properties
Molecular Weight: 366.913 g/mol	logS: -3.05716	SlogP: 1.6224	Reactive groups: 0

Topological Properties
Globularity: 0.0595994	Sterimol/B1: 2.19681	Sterimol/B2: 2.5705	Sterimol/B3: 5.34652
Sterimol/B4: 9.1282	Sterimol/L: 18.8045

Surface and Volume Properties
Accessible surface: 671.881	Positive charged surface: 444.55	Negative charged surface: 227.332	Volume: 368.25
Hydrophobic surface: 536.078	Hydrophilic surface: 135.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs01130777
COMGENEX-ZINC04219710