MMsINC Database Search


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MMsINC code: MMs00339736

Type: Ionized
Formula: C₁₆H₂₁ClN₃O₂+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(CC1)C1CC(=O)N(C)C1=O

InChI:

InChI=1/C16H20ClN3O2/c1-18-15(21)10-14(16(18)22)20-8-6-19(7-9-20)11-12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0377 kcal/mol

Physical Properties
Molecular Weight: 322.816 g/mol	logS: -2.49761	SlogP: 0.0642	Reactive groups: 0

Topological Properties
Globularity: 0.127884	Sterimol/B1: 2.82077	Sterimol/B2: 2.98073	Sterimol/B3: 4.52155
Sterimol/B4: 6.97801	Sterimol/L: 15.1635

Surface and Volume Properties
Accessible surface: 559.198	Positive charged surface: 364.996	Negative charged surface: 194.202	Volume: 303.5
Hydrophobic surface: 463.836	Hydrophilic surface: 95.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00339735
ASINEX-ZINC04476075