MMsINC Database Search


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MMsINC code: MMs01153744

Type: Neutral
Formula: C₂₁H₂₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1N(CCCC1)C(=O)CCC1CCCC1

InChI:

InChI=1/C21H26ClN3O2/c22-17-11-9-16(10-12-17)20-23-21(27-24-20)18-7-3-4-14-25(18)19(26)13-8-15-5-1-2-6-15/h9-12,15,18H,1-8,13-14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3778 kcal/mol

Physical Properties
Molecular Weight: 387.911 g/mol	logS: -7.3955	SlogP: 5.5095	Reactive groups: 0

Topological Properties
Globularity: 0.0881114	Sterimol/B1: 2.50105	Sterimol/B2: 4.59165	Sterimol/B3: 5.11096
Sterimol/B4: 9.40786	Sterimol/L: 16.9911

Surface and Volume Properties
Accessible surface: 674.297	Positive charged surface: 437.351	Negative charged surface: 236.946	Volume: 368.375
Hydrophobic surface: 624.035	Hydrophilic surface: 50.262

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.