MMsINC Database Search


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MMsINC code: MMs01005391

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1ccc(nc1)N1C(Nc2cc(C)c(cc2)C)c2c(cccc2)C1=O

InChI:

InChI=1/C21H18ClN3O/c1-13-7-9-16(11-14(13)2)24-20-17-5-3-4-6-18(17)21(26)25(20)19-10-8-15(22)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)=92.0234 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -5.57806	SlogP: 5.21844	Reactive groups: 0

Topological Properties
Globularity: 0.104446	Sterimol/B1: 2.99693	Sterimol/B2: 3.58769	Sterimol/B3: 4.85731
Sterimol/B4: 9.48122	Sterimol/L: 14.8885

Surface and Volume Properties
Accessible surface: 597.967	Positive charged surface: 328.711	Negative charged surface: 269.255	Volume: 344.5
Hydrophobic surface: 531.688	Hydrophilic surface: 66.279

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.