MMsINC Database Search


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MMsINC code: MMs00919597

Type: Neutral
Formula: C₁₈H₂₀ClN₃

SMILES:

Clc1ccccc1CNc1cc2ncn(c2cc1)CCCC

InChI:

InChI=1/C18H20ClN3/c1-2-3-10-22-13-21-17-11-15(8-9-18(17)22)20-12-14-6-4-5-7-16(14)19/h4-9,11,13,20H,2-3,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8978 kcal/mol

Physical Properties
Molecular Weight: 313.832 g/mol	logS: -5.04144	SlogP: 5.6347	Reactive groups: 0

Topological Properties
Globularity: 0.0385386	Sterimol/B1: 2.23282	Sterimol/B2: 2.64797	Sterimol/B3: 4.46741
Sterimol/B4: 6.73532	Sterimol/L: 18.6123

Surface and Volume Properties
Accessible surface: 582.324	Positive charged surface: 357.029	Negative charged surface: 225.295	Volume: 312.375
Hydrophobic surface: 515.105	Hydrophilic surface: 67.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.