MMsINC Database Search


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MMsINC code: MMs02124706

Type: Neutral
Formula: C₁₅H₂₀ClN₃O

SMILES:

Clc1ccccc1CC(n1ncnc1)C(O)C(C)(C)C

InChI:

InChI=1/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-6-4-5-7-12(11)16/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0215 kcal/mol

Physical Properties
Molecular Weight: 293.798 g/mol	logS: -3.17103	SlogP: 3.21777	Reactive groups: 0

Topological Properties
Globularity: 0.165892	Sterimol/B1: 2.22508	Sterimol/B2: 4.00159	Sterimol/B3: 5.06774
Sterimol/B4: 6.24989	Sterimol/L: 13.4619

Surface and Volume Properties
Accessible surface: 482.161	Positive charged surface: 280.421	Negative charged surface: 201.74	Volume: 285.375
Hydrophobic surface: 359.201	Hydrophilic surface: 122.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.