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MMsINC code: MMs02738747

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1N(CCN2CCCC2)C(=O)C2C1CCc1[nH]c3c(c12)cccc3

InChI:

InChI=1/C20H23N3O2/c24-19-14-7-8-16-17(13-5-1-2-6-15(13)21-16)18(14)20(25)23(19)12-11-22-9-3-4-10-22/h1-2,5-6,14,18,21H,3-4,7-12H2/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4016 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -2.93241	SlogP: 2.27847	Reactive groups: 0

Topological Properties
Globularity: 0.0547307	Sterimol/B1: 2.44875	Sterimol/B2: 2.94658	Sterimol/B3: 3.81961
Sterimol/B4: 8.52168	Sterimol/L: 16.1042

Surface and Volume Properties
Accessible surface: 581.801	Positive charged surface: 413.66	Negative charged surface: 162.577	Volume: 328
Hydrophobic surface: 498.688	Hydrophilic surface: 83.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02738748
PUBCHEM-ZINC00819921