MMsINC Database Search


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MMsINC code: MMs02697024

Type: Neutral
Formula: C₁₉H₂₃N₃

SMILES:

n1c2c(n(C(CC)C)c1Nc1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C19H23N3/c1-5-15(4)22-18-9-7-6-8-17(18)21-19(22)20-16-11-10-13(2)14(3)12-16/h6-12,15H,5H2,1-4H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1949 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -5.72468	SlogP: 5.46324	Reactive groups: 0

Topological Properties
Globularity: 0.0613879	Sterimol/B1: 2.21407	Sterimol/B2: 2.66977	Sterimol/B3: 4.51039
Sterimol/B4: 9.93562	Sterimol/L: 13.9939

Surface and Volume Properties
Accessible surface: 567.601	Positive charged surface: 345.122	Negative charged surface: 222.48	Volume: 312.75
Hydrophobic surface: 505.146	Hydrophilic surface: 62.455

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.