MMsINC Database Search


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MMsINC code: MMs00919598

Type: Neutral
Formula: C₁₈H₂₀ClN₃

SMILES:

Clc1ccccc1CNc1cc2ncn(c2cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6368 kcal/mol

Physical Properties
Molecular Weight: 313.832 g/mol	logS: -4.97887	SlogP: 5.6347	Reactive groups: 0

Topological Properties
Globularity: 0.0544999	Sterimol/B1: 3.23427	Sterimol/B2: 3.84996	Sterimol/B3: 4.09153
Sterimol/B4: 4.6238	Sterimol/L: 17.7463

Surface and Volume Properties
Accessible surface: 562.55	Positive charged surface: 320.826	Negative charged surface: 241.724	Volume: 309
Hydrophobic surface: 465.372	Hydrophilic surface: 97.178

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.