MMsINC Database Search


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MMsINC code: MMs02268203

Type: Neutral
Formula: C₁₅H₂₀Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1cc2CC(N)(CCc2cc1)C(O)=O

InChI:

InChI=1/C15H20Cl2N2O2/c16-5-7-19(8-6-17)13-2-1-11-3-4-15(18,14(20)21)10-12(11)9-13/h1-2,9H,3-8,10,18H2,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6147 kcal/mol

Physical Properties
Molecular Weight: 331.243 g/mol	logS: -2.95072	SlogP: 2.24134	Reactive groups: 1

Topological Properties
Globularity: 0.0788075	Sterimol/B1: 2.9775	Sterimol/B2: 3.05469	Sterimol/B3: 3.81492
Sterimol/B4: 7.94594	Sterimol/L: 14.9504

Surface and Volume Properties
Accessible surface: 550.62	Positive charged surface: 304.577	Negative charged surface: 246.044	Volume: 300
Hydrophobic surface: 269.6	Hydrophilic surface: 281.02

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.