MMsINC Database Search


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MMsINC code: MMs02696786

Type: Neutral
Formula: C₁₉H₂₃N₃

SMILES:

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

InChI:

InChI=1/C19H23N3/c1-4-7-15(3)22-18-9-6-5-8-17(18)21-19(22)20-16-12-10-14(2)11-13-16/h5-6,8-13,15H,4,7H2,1-3H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.999 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -5.76598	SlogP: 5.54492	Reactive groups: 0

Topological Properties
Globularity: 0.0803459	Sterimol/B1: 2.26616	Sterimol/B2: 2.4697	Sterimol/B3: 5.35198
Sterimol/B4: 10.9699	Sterimol/L: 14.0378

Surface and Volume Properties
Accessible surface: 574.699	Positive charged surface: 357.162	Negative charged surface: 217.537	Volume: 313.875
Hydrophobic surface: 512.766	Hydrophilic surface: 61.933

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.