MMsINC Database Search


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MMsINC code: MMs00901439

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C21H23ClN2O2/c1-15-6-8-16(9-7-15)12-13-23-21(26)19-10-11-20(25)24(19)14-17-4-2-3-5-18(17)22/h2-9,19H,10-14H2,1H3,(H,23,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6937 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -4.8677	SlogP: 3.76469	Reactive groups: 0

Topological Properties
Globularity: 0.0506274	Sterimol/B1: 2.98529	Sterimol/B2: 4.24029	Sterimol/B3: 4.85598
Sterimol/B4: 6.39333	Sterimol/L: 18.2789

Surface and Volume Properties
Accessible surface: 644.776	Positive charged surface: 381.843	Negative charged surface: 262.932	Volume: 359
Hydrophobic surface: 580.499	Hydrophilic surface: 64.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.