MMsINC Database Search


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MMsINC code: MMs01918612

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC1CC(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C20H21ClN2O2/c21-17-8-6-16(7-9-17)10-12-22-18-14-19(24)23(20(18)25)13-11-15-4-2-1-3-5-15/h1-9,18,22H,10-14H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5601 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.23516	SlogP: 2.84224	Reactive groups: 0

Topological Properties
Globularity: 0.0270373	Sterimol/B1: 3.248	Sterimol/B2: 3.25301	Sterimol/B3: 3.33214
Sterimol/B4: 7.0065	Sterimol/L: 19.8055

Surface and Volume Properties
Accessible surface: 644.156	Positive charged surface: 346.503	Negative charged surface: 297.653	Volume: 343.75
Hydrophobic surface: 559.54	Hydrophilic surface: 84.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.