MMsINC Database Search


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MMsINC code: MMs02347670

Type: Neutral
Formula: C₂₄H₂₈Cl₂N₂O

SMILES:

Clc1cc(\N=C\c2ccc(N3CCC4(CCCCC4)CC3)cc2)cc(Cl)c1OC

InChI:

InChI=1/C24H28Cl2N2O/c1-29-23-21(25)15-19(16-22(23)26)27-17-18-5-7-20(8-6-18)28-13-11-24(12-14-28)9-3-2-4-10-24/h5-8,15-17H,2-4,9-14H2,1H3/b27-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.863 kcal/mol

Physical Properties
Molecular Weight: 431.407 g/mol	logS: -7.9842	SlogP: 7.3033	Reactive groups: 0

Topological Properties
Globularity: 0.0266227	Sterimol/B1: 2.99965	Sterimol/B2: 3.83548	Sterimol/B3: 4.15436
Sterimol/B4: 5.52315	Sterimol/L: 22.3723

Surface and Volume Properties
Accessible surface: 710.599	Positive charged surface: 443.468	Negative charged surface: 267.132	Volume: 412.375
Hydrophobic surface: 674.911	Hydrophilic surface: 35.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.