MMsINC Database Search


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MMsINC code: MMs00961985

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

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

InChI:

InChI=1/C21H18ClN3O2/c1-13-9-10-23-19(11-13)25-20(15-5-3-4-6-16(15)21(25)26)24-17-12-14(22)7-8-18(17)27-2/h3-12,20,24H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9731 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -5.15452	SlogP: 4.91862	Reactive groups: 0

Topological Properties
Globularity: 0.219802	Sterimol/B1: 3.98316	Sterimol/B2: 4.58303	Sterimol/B3: 6.12968
Sterimol/B4: 8.58259	Sterimol/L: 13.3743

Surface and Volume Properties
Accessible surface: 626.451	Positive charged surface: 367.096	Negative charged surface: 259.355	Volume: 350.75
Hydrophobic surface: 562.198	Hydrophilic surface: 64.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.