MMsINC Database Search


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MMsINC code: MMs01848040

Type: Neutral
Formula: C₁₈H₂₀ClN₃

SMILES:

Clc1nc(NC2C3CC4CC2CC(C3)C4)c2c(n1)cccc2

InChI:

InChI=1/C18H20ClN3/c19-18-20-15-4-2-1-3-14(15)17(22-18)21-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H,20,21,22)/t10-,11+,12-,13+,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5084 kcal/mol

Physical Properties
Molecular Weight: 313.832 g/mol	logS: -6.27921	SlogP: 4.5198	Reactive groups: 1

Topological Properties
Globularity: 0.104463	Sterimol/B1: 2.55753	Sterimol/B2: 3.80573	Sterimol/B3: 4.05815
Sterimol/B4: 8.37603	Sterimol/L: 14.0343

Surface and Volume Properties
Accessible surface: 520.174	Positive charged surface: 312.498	Negative charged surface: 202.14	Volume: 293.75
Hydrophobic surface: 481.4	Hydrophilic surface: 38.774

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: 0

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Ions/Tautomers related molecules: no related molecules available.