MMsINC Database Search


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MMsINC code: MMs03033121

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CN1C2=C(CCc3c2cc(OC)cc3)C(=O)NCC1

InChI:

InChI=1/C21H21ClN2O2/c1-26-16-8-6-14-7-9-17-20(18(14)12-16)24(11-10-23-21(17)25)13-15-4-2-3-5-19(15)22/h2-6,8,12H,7,9-11,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.507 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -5.09051	SlogP: 3.90427	Reactive groups: 0

Topological Properties
Globularity: 0.252803	Sterimol/B1: 2.64267	Sterimol/B2: 3.59316	Sterimol/B3: 5.76774
Sterimol/B4: 7.92613	Sterimol/L: 13.3328

Surface and Volume Properties
Accessible surface: 556.681	Positive charged surface: 384.832	Negative charged surface: 171.849	Volume: 340.375
Hydrophobic surface: 474.107	Hydrophilic surface: 82.574

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.