MMsINC Database Search


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MMsINC code: MMs00128120

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₂

SMILES:

Clc1cc(NC(=O)N2CCN(CC2)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C18H20ClN3O2/c1-24-17-7-5-16(6-8-17)21-9-11-22(12-10-21)18(23)20-15-4-2-3-14(19)13-15/h2-8,13H,9-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.487 kcal/mol

Physical Properties
Molecular Weight: 345.83 g/mol	logS: -3.97746	SlogP: 3.7027	Reactive groups: 0

Topological Properties
Globularity: 0.0525972	Sterimol/B1: 2.40194	Sterimol/B2: 4.12117	Sterimol/B3: 4.17436
Sterimol/B4: 5.20662	Sterimol/L: 19.5745

Surface and Volume Properties
Accessible surface: 602.13	Positive charged surface: 379.503	Negative charged surface: 222.627	Volume: 323.5
Hydrophobic surface: 544.071	Hydrophilic surface: 58.059

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.