MMsINC Database Search


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MMsINC code: MMs01150337

Type: Neutral
Formula: C₂₁H₃₀ClN₃O₄

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)CCCCC)CCOC)c1C

InChI:

InChI=1/C21H30ClN3O4/c1-4-5-6-10-19(26)23(11-12-29-3)13-20(27)24-14-21(28)25(15-24)18-9-7-8-17(22)16(18)2/h7-9H,4-6,10-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9331 kcal/mol

Physical Properties
Molecular Weight: 423.941 g/mol	logS: -4.26067	SlogP: 2.83642	Reactive groups: 0

Topological Properties
Globularity: 0.046399	Sterimol/B1: 2.40552	Sterimol/B2: 3.60448	Sterimol/B3: 4.38931
Sterimol/B4: 9.85199	Sterimol/L: 20.9903

Surface and Volume Properties
Accessible surface: 747.501	Positive charged surface: 510.343	Negative charged surface: 237.158	Volume: 408
Hydrophobic surface: 622.598	Hydrophilic surface: 124.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.