MMsINC Database Search


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MMsINC code: MMs01973352

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)NC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C18H18ClN3O2/c19-15-8-6-14(7-9-15)17(23)20-18(24)22-12-10-21(11-13-22)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.272 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -4.25843	SlogP: 3.012	Reactive groups: 0

Topological Properties
Globularity: 0.0471575	Sterimol/B1: 2.65992	Sterimol/B2: 3.41694	Sterimol/B3: 4.79513
Sterimol/B4: 6.04385	Sterimol/L: 18.3478

Surface and Volume Properties
Accessible surface: 586.52	Positive charged surface: 318.578	Negative charged surface: 267.942	Volume: 316.75
Hydrophobic surface: 504.339	Hydrophilic surface: 82.181

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

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Ions/Tautomers related molecules: no related molecules available.