MMsINC Database Search


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MMsINC code: MMs02156604

Type: Neutral
Formula: C₂₅H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)Nc1cc(OC)ccc1)-c1ccccc1

InChI:

InChI=1/C25H21ClN2O2/c1-17-23(25(29)27-20-7-6-10-22(15-20)30-2)16-24(18-11-13-19(26)14-12-18)28(17)21-8-4-3-5-9-21/h3-16H,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.78 kcal/mol

Physical Properties
Molecular Weight: 416.908 g/mol	logS: -7.0092	SlogP: 6.36702	Reactive groups: 0

Topological Properties
Globularity: 0.0300495	Sterimol/B1: 2.66576	Sterimol/B2: 3.33102	Sterimol/B3: 3.53453
Sterimol/B4: 8.988	Sterimol/L: 18.5732

Surface and Volume Properties
Accessible surface: 691.899	Positive charged surface: 381.434	Negative charged surface: 310.465	Volume: 398.625
Hydrophobic surface: 643.612	Hydrophilic surface: 48.287

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.