MMsINC Database Search


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MMsINC code: MMs01025029

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1cc(ccc1)CNCc1c2c(n(CC)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C20H21ClN2O2/c1-3-23-18-9-13(2)7-8-16(18)17(19(23)20(24)25)12-22-11-14-5-4-6-15(21)10-14/h4-10,22H,3,11-12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4572 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.73493	SlogP: 5.41022	Reactive groups: 0

Topological Properties
Globularity: 0.0844283	Sterimol/B1: 3.52196	Sterimol/B2: 3.5907	Sterimol/B3: 3.88843
Sterimol/B4: 8.28848	Sterimol/L: 15.4347

Surface and Volume Properties
Accessible surface: 621.393	Positive charged surface: 358.663	Negative charged surface: 258.359	Volume: 343.375
Hydrophobic surface: 505.054	Hydrophilic surface: 116.339

Pharmacophoric Properties
Hydrogen bond donors: 3	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.