MMsINC Database Search


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MMsINC code: MMs01028745

Type: Neutral
Formula: C₂₁H₂₀ClN₃O

SMILES:

Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)NCCCC

InChI:

InChI=1/C21H20ClN3O/c1-2-3-11-23-21-24-19(14-7-6-8-15(22)12-14)17-13-26-18-10-5-4-9-16(18)20(17)25-21/h4-10,12H,2-3,11,13H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7332 kcal/mol

Physical Properties
Molecular Weight: 365.864 g/mol	logS: -7.42757	SlogP: 5.8348	Reactive groups: 0

Topological Properties
Globularity: 0.0329503	Sterimol/B1: 2.95935	Sterimol/B2: 3.84629	Sterimol/B3: 5.21609
Sterimol/B4: 9.25222	Sterimol/L: 16.8731

Surface and Volume Properties
Accessible surface: 647.85	Positive charged surface: 382.018	Negative charged surface: 257.69	Volume: 349.125
Hydrophobic surface: 547.775	Hydrophilic surface: 100.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.