MMsINC Database Search


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MMsINC code: MMs01153745

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1412 kcal/mol

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

Topological Properties
Globularity: 0.0734117	Sterimol/B1: 2.40253	Sterimol/B2: 3.96769	Sterimol/B3: 4.74839
Sterimol/B4: 9.19253	Sterimol/L: 17.7373

Surface and Volume Properties
Accessible surface: 675.086	Positive charged surface: 437.399	Negative charged surface: 237.687	Volume: 373.5
Hydrophobic surface: 624.349	Hydrophilic surface: 50.737

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.