MMsINC Database Search


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MMsINC code: MMs03125727

Type: Neutral
Formula: C₂₂H₁₈Cl₂N₄

SMILES:

Clc1cc2nccc(N3CCN(CC3)c3c4c(ncc3)cc(Cl)cc4)c2cc1

InChI:

InChI=1/C22H18Cl2N4/c23-15-1-3-17-19(13-15)25-7-5-21(17)27-9-11-28(12-10-27)22-6-8-26-20-14-16(24)2-4-18(20)22/h1-8,13-14H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.614 kcal/mol

Physical Properties
Molecular Weight: 409.32 g/mol	logS: -5.82854	SlogP: 5.4164	Reactive groups: 0

Topological Properties
Globularity: 0.0380912	Sterimol/B1: 3.37315	Sterimol/B2: 3.45143	Sterimol/B3: 3.70674
Sterimol/B4: 7.34455	Sterimol/L: 19.676

Surface and Volume Properties
Accessible surface: 638.907	Positive charged surface: 358.63	Negative charged surface: 272.206	Volume: 365.875
Hydrophobic surface: 575.288	Hydrophilic surface: 63.619

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.