MMsINC Database Search


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MMsINC code: MMs01059841

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C20H21ClN2O/c1-13-14(2)23(3)19-9-6-16(12-18(13)19)20(24)22-11-10-15-4-7-17(21)8-5-15/h4-9,12H,10-11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6674 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -4.75244	SlogP: 4.78021	Reactive groups: 0

Topological Properties
Globularity: 0.0272934	Sterimol/B1: 2.00705	Sterimol/B2: 3.61489	Sterimol/B3: 3.62419
Sterimol/B4: 7.20029	Sterimol/L: 20.5251

Surface and Volume Properties
Accessible surface: 626.275	Positive charged surface: 353.192	Negative charged surface: 267.278	Volume: 338.125
Hydrophobic surface: 576.43	Hydrophilic surface: 49.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.