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MMsINC code: MMs03011145

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)CNCCC

InChI:

InChI=1/C19H23N3O/c1-3-11-20-13-19(23)21-14-9-10-18-16(12-14)15-7-5-6-8-17(15)22(18)4-2/h5-10,12,20H,3-4,11,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6543 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -4.24069	SlogP: 4.0189	Reactive groups: 0

Topological Properties
Globularity: 0.016804	Sterimol/B1: 2.87397	Sterimol/B2: 3.01536	Sterimol/B3: 5.4155
Sterimol/B4: 5.75283	Sterimol/L: 18.569

Surface and Volume Properties
Accessible surface: 604.481	Positive charged surface: 401.201	Negative charged surface: 192.39	Volume: 319.625
Hydrophobic surface: 494.818	Hydrophilic surface: 109.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03011146
PUBCHEM-ZINC03292348