MMsINC Database Search


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MMsINC code: MMs02697137

Type: Neutral
Formula: C₁₉H₂₃N₃

SMILES:

n1c2c(n(C(CC)C)c1Nc1ccccc1CC)cccc2

InChI:

InChI=1/C19H23N3/c1-4-14(3)22-18-13-9-8-12-17(18)21-19(22)20-16-11-7-6-10-15(16)5-2/h6-14H,4-5H2,1-3H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3587 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -5.45253	SlogP: 5.40877	Reactive groups: 0

Topological Properties
Globularity: 0.0909033	Sterimol/B1: 2.07273	Sterimol/B2: 4.46489	Sterimol/B3: 5.32718
Sterimol/B4: 7.24234	Sterimol/L: 14.2001

Surface and Volume Properties
Accessible surface: 543.066	Positive charged surface: 332.376	Negative charged surface: 210.691	Volume: 310.25
Hydrophobic surface: 468.379	Hydrophilic surface: 74.687

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.