MMsINC Database Search


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MMsINC code: MMs00289777

Type: Ionized
Formula: C₁₅H₂₂ClN₄O₂+

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)NCCN1CC[NH2+]CC1

InChI:

InChI=1/C15H21ClN4O2/c16-13-3-1-12(2-4-13)11-19-15(22)14(21)18-7-10-20-8-5-17-6-9-20/h1-4,17H,5-11H2,(H,18,21)(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1779 kcal/mol

Physical Properties
Molecular Weight: 325.82 g/mol	logS: -2.22715	SlogP: -0.7822	Reactive groups: 0

Topological Properties
Globularity: 0.0593977	Sterimol/B1: 2.41217	Sterimol/B2: 4.71126	Sterimol/B3: 4.79869
Sterimol/B4: 5.51159	Sterimol/L: 18.0914

Surface and Volume Properties
Accessible surface: 604.198	Positive charged surface: 421.302	Negative charged surface: 182.897	Volume: 310.5
Hydrophobic surface: 444.281	Hydrophilic surface: 159.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs00289776
ASINEX-ZINC03671384