MMsINC Database Search


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MMsINC code: MMs00966596

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1cc(ccc1NC1N(C(=O)c2c1cccc2)c1ncc(cc1)C)C

InChI:

InChI=1/C21H18ClN3O/c1-13-7-9-18(17(22)11-13)24-20-15-5-3-4-6-16(15)21(26)25(20)19-10-8-14(2)12-23-19/h3-12,20,24H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.524 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -5.26461	SlogP: 5.21844	Reactive groups: 0

Topological Properties
Globularity: 0.0855018	Sterimol/B1: 2.54302	Sterimol/B2: 3.22274	Sterimol/B3: 5.61836
Sterimol/B4: 10.5145	Sterimol/L: 14.4554

Surface and Volume Properties
Accessible surface: 600.431	Positive charged surface: 331.565	Negative charged surface: 268.865	Volume: 342.875
Hydrophobic surface: 541.588	Hydrophilic surface: 58.843

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.