MMsINC Database Search


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MMsINC code: MMs02231071

Type: Neutral
Formula: C₁₈H₂₂ClN₅O

SMILES:

Clc1ccc(NC(=O)Nc2cc(NC(NCC(C)C)=N)ccc2)cc1

InChI:

InChI=1/C18H22ClN5O/c1-12(2)11-21-17(20)22-15-4-3-5-16(10-15)24-18(25)23-14-8-6-13(19)7-9-14/h3-10,12H,11H2,1-2H3,(H3,20,21,22)(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4463 kcal/mol

Physical Properties
Molecular Weight: 359.861 g/mol	logS: -4.96116	SlogP: 4.57627	Reactive groups: 0

Topological Properties
Globularity: 0.0324264	Sterimol/B1: 2.80673	Sterimol/B2: 3.55851	Sterimol/B3: 5.56593
Sterimol/B4: 7.69446	Sterimol/L: 18.3422

Surface and Volume Properties
Accessible surface: 658.601	Positive charged surface: 393.978	Negative charged surface: 264.623	Volume: 342.25
Hydrophobic surface: 486.365	Hydrophilic surface: 172.236

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.