MMsINC Database Search


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MMsINC code: MMs00961978

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2nccc(c2)C)c(cc1)C

InChI:

InChI=1/C21H18ClN3O/c1-13-9-10-23-19(11-13)25-20(16-5-3-4-6-17(16)21(25)26)24-18-12-15(22)8-7-14(18)2/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)=77.8966 kcal/mol

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

Topological Properties
Globularity: 0.174495	Sterimol/B1: 4.27494	Sterimol/B2: 4.81789	Sterimol/B3: 5.48735
Sterimol/B4: 7.76944	Sterimol/L: 13.7674

Surface and Volume Properties
Accessible surface: 598.843	Positive charged surface: 319.741	Negative charged surface: 279.102	Volume: 343.625
Hydrophobic surface: 543.836	Hydrophilic surface: 55.007

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.