MMsINC Database Search


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MMsINC code: MMs00307033

Type: Neutral
Formula: C₂₃H₂₁ClN₄O₂

SMILES:

Clc1cc2c(N=C(NN=C2c2cc(OCC)c(OCC)cc2)c2ccncc2)cc1

InChI:

InChI=1/C23H21ClN4O2/c1-3-29-20-8-5-16(13-21(20)30-4-2)22-18-14-17(24)6-7-19(18)26-23(28-27-22)15-9-11-25-12-10-15/h5-14H,3-4H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.103 kcal/mol

Physical Properties
Molecular Weight: 420.9 g/mol	logS: -6.10931	SlogP: 4.9663	Reactive groups: 0

Topological Properties
Globularity: 0.107469	Sterimol/B1: 2.58783	Sterimol/B2: 6.13526	Sterimol/B3: 6.26769
Sterimol/B4: 7.61021	Sterimol/L: 17.3169

Surface and Volume Properties
Accessible surface: 719.048	Positive charged surface: 459.918	Negative charged surface: 259.131	Volume: 391.75
Hydrophobic surface: 597.389	Hydrophilic surface: 121.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.