MMsINC Database Search


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MMsINC code: MMs03272528

Type: Neutral
Formula: C₁₇H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)\C=C\1/CCC(C)(C)C/1(O)Cn1ncnc1

InChI:

InChI=1/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.291 kcal/mol

Physical Properties
Molecular Weight: 317.82 g/mol	logS: -3.53029	SlogP: 3.8326	Reactive groups: 0

Topological Properties
Globularity: 0.274079	Sterimol/B1: 1.9991	Sterimol/B2: 4.02548	Sterimol/B3: 4.68457
Sterimol/B4: 8.23318	Sterimol/L: 13.5404

Surface and Volume Properties
Accessible surface: 505.854	Positive charged surface: 312.194	Negative charged surface: 193.661	Volume: 296.625
Hydrophobic surface: 414.551	Hydrophilic surface: 91.303

Pharmacophoric Properties
Hydrogen bond donors: 1	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.