MMsINC Database Search


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MMsINC code: MMs03290758

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₄O

SMILES:

Clc1cc(Cl)ccc1C(OCn1c2c(nc1C)cccc2)Cn1ccnc1

InChI:

InChI=1/C20H18Cl2N4O/c1-14-24-18-4-2-3-5-19(18)26(14)13-27-20(11-25-9-8-23-12-25)16-7-6-15(21)10-17(16)22/h2-10,12,20H,11,13H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2528 kcal/mol

Physical Properties
Molecular Weight: 401.297 g/mol	logS: -5.06807	SlogP: 5.89192	Reactive groups: 0

Topological Properties
Globularity: 0.287509	Sterimol/B1: 2.41059	Sterimol/B2: 4.06166	Sterimol/B3: 6.52832
Sterimol/B4: 9.9677	Sterimol/L: 13.4946

Surface and Volume Properties
Accessible surface: 608.679	Positive charged surface: 316.244	Negative charged surface: 292.435	Volume: 363.5
Hydrophobic surface: 547.074	Hydrophilic surface: 61.605

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

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Ions/Tautomers related molecules: no related molecules available.