MMsINC Database Search


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MMsINC code: MMs01382858

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₃

SMILES:

Clc1cc(NC(=O)COc2c3ncccc3ccc2)c(Oc2cc(ccc2)C)cc1

InChI:

InChI=1/C24H19ClN2O3/c1-16-5-2-8-19(13-16)30-21-11-10-18(25)14-20(21)27-23(28)15-29-22-9-3-6-17-7-4-12-26-24(17)22/h2-14H,15H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.488 kcal/mol

Physical Properties
Molecular Weight: 418.88 g/mol	logS: -7.01115	SlogP: 6.00642	Reactive groups: 0

Topological Properties
Globularity: 0.0360114	Sterimol/B1: 2.48163	Sterimol/B2: 4.1631	Sterimol/B3: 5.66193
Sterimol/B4: 8.27967	Sterimol/L: 20.3083

Surface and Volume Properties
Accessible surface: 711.874	Positive charged surface: 398.676	Negative charged surface: 307.945	Volume: 387
Hydrophobic surface: 642.138	Hydrophilic surface: 69.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.