MMsINC Database Search


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MMsINC code: MMs01135690

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₂

SMILES:

ClC=1C=Cc2n(C=1)c(NC1CCCCC1)c(n2)-c1cc(OC)ccc1OC

InChI:

InChI=1/C21H24ClN3O2/c1-26-16-9-10-18(27-2)17(12-16)20-21(23-15-6-4-3-5-7-15)25-13-14(22)8-11-19(25)24-20/h8-13,15,23H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.777 kcal/mol

Physical Properties
Molecular Weight: 385.895 g/mol	logS: -5.52135	SlogP: 5.4848	Reactive groups: 0

Topological Properties
Globularity: 0.0411802	Sterimol/B1: 2.55501	Sterimol/B2: 3.21291	Sterimol/B3: 3.36605
Sterimol/B4: 10.6188	Sterimol/L: 14.3217

Surface and Volume Properties
Accessible surface: 630.356	Positive charged surface: 433.56	Negative charged surface: 196.796	Volume: 361.5
Hydrophobic surface: 605	Hydrophilic surface: 25.356

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.