MMsINC Database Search


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MMsINC code: MMs02325478

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

ClCCC(=O)N1C2N(Cc3c1cccc3)C(=O)CC2

InChI:

InChI=1/C14H15ClN2O2/c15-8-7-14(19)17-11-4-2-1-3-10(11)9-16-12(17)5-6-13(16)18/h1-4,12H,5-9H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.827 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -2.43042	SlogP: 2.377	Reactive groups: 1

Topological Properties
Globularity: 0.120019	Sterimol/B1: 2.77057	Sterimol/B2: 3.18309	Sterimol/B3: 3.5904
Sterimol/B4: 8.46548	Sterimol/L: 11.5279

Surface and Volume Properties
Accessible surface: 470.262	Positive charged surface: 266.245	Negative charged surface: 204.018	Volume: 250.625
Hydrophobic surface: 325.674	Hydrophilic surface: 144.588

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