MMsINC Database Search


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MMsINC code: MMs02697181

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

n1c2c(n(CCC)c1Nc1c(cccc1C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1093 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -4.77057	SlogP: 5.07314	Reactive groups: 0

Topological Properties
Globularity: 0.219397	Sterimol/B1: 2.12799	Sterimol/B2: 4.1522	Sterimol/B3: 5.31642
Sterimol/B4: 9.6631	Sterimol/L: 13.7742

Surface and Volume Properties
Accessible surface: 535.84	Positive charged surface: 334.481	Negative charged surface: 201.359	Volume: 297.75
Hydrophobic surface: 492.653	Hydrophilic surface: 43.187

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.