MMsINC Database Search


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MMsINC code: MMs00778975

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₃

SMILES:

Clc1cc(C(=O)Nc2cc(ccc2)-c2oc3c(n2)cc(cc3)C(C)C)c(OC)cc1

InChI:

InChI=1/C24H21ClN2O3/c1-14(2)15-7-9-22-20(12-15)27-24(30-22)16-5-4-6-18(11-16)26-23(28)19-13-17(25)8-10-21(19)29-3/h4-14H,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.159 kcal/mol

Physical Properties
Molecular Weight: 420.896 g/mol	logS: -8.95957	SlogP: 6.5325	Reactive groups: 0

Topological Properties
Globularity: 0.0291269	Sterimol/B1: 2.45546	Sterimol/B2: 4.22776	Sterimol/B3: 4.99068
Sterimol/B4: 8.27667	Sterimol/L: 20.595

Surface and Volume Properties
Accessible surface: 719.137	Positive charged surface: 426.469	Negative charged surface: 292.668	Volume: 394.875
Hydrophobic surface: 605.237	Hydrophilic surface: 113.9

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.