MMsINC Database Search


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MMsINC code: MMs01691675

Type: Ionized
Formula: C₁₆H₂₂ClN₄O₂+

SMILES:

Clc1cc2n(CCO)c(nc2cc1)C[NH+]1CCN(CC1)C(=O)C

InChI:

InChI=1/C16H21ClN4O2/c1-12(23)20-6-4-19(5-7-20)11-16-18-14-3-2-13(17)10-15(14)21(16)8-9-22/h2-3,10,22H,4-9,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.987 kcal/mol

Physical Properties
Molecular Weight: 337.831 g/mol	logS: -2.132	SlogP: 0.4618	Reactive groups: 0

Topological Properties
Globularity: 0.123491	Sterimol/B1: 2.82324	Sterimol/B2: 2.84151	Sterimol/B3: 5.07507
Sterimol/B4: 6.658	Sterimol/L: 16.513

Surface and Volume Properties
Accessible surface: 557.169	Positive charged surface: 371.138	Negative charged surface: 186.03	Volume: 316.5
Hydrophobic surface: 464.025	Hydrophilic surface: 93.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01691674
ENAMINE-ZINC06650854