MMsINC Database Search


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MMsINC code: MMs01760467

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)C(N1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C21H20ClN3O3/c1-14(25-20(27)15-6-2-3-7-16(15)21(25)28)19(26)24-12-10-23(11-13-24)18-9-5-4-8-17(18)22/h2-9,14H,10-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.72 kcal/mol

Physical Properties
Molecular Weight: 397.862 g/mol	logS: -4.9334	SlogP: 2.6733	Reactive groups: 0

Topological Properties
Globularity: 0.0592776	Sterimol/B1: 2.37022	Sterimol/B2: 3.10238	Sterimol/B3: 5.38771
Sterimol/B4: 5.75518	Sterimol/L: 19.675

Surface and Volume Properties
Accessible surface: 634.401	Positive charged surface: 354.748	Negative charged surface: 279.653	Volume: 361.375
Hydrophobic surface: 519.324	Hydrophilic surface: 115.077

Pharmacophoric Properties
Hydrogen bond donors: 0	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.