MMsINC Database Search


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MMsINC code: MMs02697228

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

n1c2c(n(CC)c1Nc1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C18H21N3/c1-4-21-17-8-6-5-7-16(17)20-18(21)19-15-11-9-14(10-12-15)13(2)3/h5-13H,4H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9455 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -5.75222	SlogP: 5.1896	Reactive groups: 0

Topological Properties
Globularity: 0.0532346	Sterimol/B1: 2.32593	Sterimol/B2: 2.46667	Sterimol/B3: 4.28059
Sterimol/B4: 8.28285	Sterimol/L: 15.6146

Surface and Volume Properties
Accessible surface: 555.878	Positive charged surface: 360.784	Negative charged surface: 195.093	Volume: 296.25
Hydrophobic surface: 466.186	Hydrophilic surface: 89.692

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.