MMsINC Database Search


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MMsINC code: MMs03151771

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1cc2c(N(C(=O)C)C(CC2N(C(=O)C)c2ccccc2)C)cc1

InChI:

InChI=1/C20H21ClN2O2/c1-13-11-20(23(15(3)25)17-7-5-4-6-8-17)18-12-16(21)9-10-19(18)22(13)14(2)24/h4-10,12-13,20H,11H2,1-3H3/t13-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.941 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.77181	SlogP: 4.6748	Reactive groups: 0

Topological Properties
Globularity: 0.163827	Sterimol/B1: 2.04409	Sterimol/B2: 2.4211	Sterimol/B3: 6.22978
Sterimol/B4: 8.76489	Sterimol/L: 14.9965

Surface and Volume Properties
Accessible surface: 559.349	Positive charged surface: 274.738	Negative charged surface: 284.611	Volume: 333.25
Hydrophobic surface: 481.813	Hydrophilic surface: 77.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.