MMsINC Database Search


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MMsINC code: MMs02696826

Type: Neutral
Formula: C₁₈H₂₀ClN₃

SMILES:

Clc1ccccc1Nc1nc2c(n1C(CCC)C)cccc2

InChI:

InChI=1/C18H20ClN3/c1-3-8-13(2)22-17-12-7-6-11-16(17)21-18(22)20-15-10-5-4-9-14(15)19/h4-7,9-13H,3,8H2,1-2H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1398 kcal/mol

Physical Properties
Molecular Weight: 313.832 g/mol	logS: -6.02635	SlogP: 5.8899	Reactive groups: 0

Topological Properties
Globularity: 0.119361	Sterimol/B1: 2.30381	Sterimol/B2: 2.45483	Sterimol/B3: 5.63501
Sterimol/B4: 10.9675	Sterimol/L: 12.996

Surface and Volume Properties
Accessible surface: 556.953	Positive charged surface: 307.165	Negative charged surface: 249.787	Volume: 311.875
Hydrophobic surface: 497.13	Hydrophilic surface: 59.823

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

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Ions/Tautomers related molecules: no related molecules available.