MMsINC Database Search


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MMsINC code: MMs03279031

Type: Neutral
Formula: C₁₈H₂₀ClN₃

SMILES:

Clc1ccccc1-c1c(CC)c(nc(N)c1C#N)CC(C)C

InChI:

InChI=1/C18H20ClN3/c1-4-12-16(9-11(2)3)22-18(21)14(10-20)17(12)13-7-5-6-8-15(13)19/h5-8,11H,4,9H2,1-3H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4613 kcal/mol

Physical Properties
Molecular Weight: 313.832 g/mol	logS: -5.89177	SlogP: 4.61672	Reactive groups: 0

Topological Properties
Globularity: 0.160479	Sterimol/B1: 2.18942	Sterimol/B2: 2.56685	Sterimol/B3: 6.353
Sterimol/B4: 8.13744	Sterimol/L: 13.8521

Surface and Volume Properties
Accessible surface: 539.097	Positive charged surface: 307.809	Negative charged surface: 231.007	Volume: 312.875
Hydrophobic surface: 353.776	Hydrophilic surface: 185.321

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.