MMsINC Database Search


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MMsINC code: MMs03638032

Type: Neutral
Formula: C₂₅H₂₁ClN₂O₂

SMILES:

Clc1cc(ccc1)CCNC(=O)c1cc(nc2c1cccc2)-c1cc(OC)ccc1

InChI:

InChI=1/C25H21ClN2O2/c1-30-20-9-5-7-18(15-20)24-16-22(21-10-2-3-11-23(21)28-24)25(29)27-13-12-17-6-4-8-19(26)14-17/h2-11,14-16H,12-13H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.024 kcal/mol

Physical Properties
Molecular Weight: 416.908 g/mol	logS: -7.12877	SlogP: 5.53627	Reactive groups: 0

Topological Properties
Globularity: 0.0277035	Sterimol/B1: 2.58874	Sterimol/B2: 3.75519	Sterimol/B3: 4.64761
Sterimol/B4: 10.6358	Sterimol/L: 20.6006

Surface and Volume Properties
Accessible surface: 718.255	Positive charged surface: 389.465	Negative charged surface: 319.067	Volume: 397.25
Hydrophobic surface: 654.325	Hydrophilic surface: 63.93

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.