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MMsINC code: MMs02669869

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O(C(=O)c1c2nc[nH]c2ccc1)C1CC2N(C(C1)CCC2)C

InChI:

InChI=1/C17H21N3O2/c1-20-11-4-2-5-12(20)9-13(8-11)22-17(21)14-6-3-7-15-16(14)19-10-18-15/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,18,19)/t11-,12+,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2061 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.39073	SlogP: 2.735	Reactive groups: 0

Topological Properties
Globularity: 0.0951812	Sterimol/B1: 2.92093	Sterimol/B2: 3.52772	Sterimol/B3: 4.35522
Sterimol/B4: 6.26989	Sterimol/L: 14.7941

Surface and Volume Properties
Accessible surface: 518.32	Positive charged surface: 399.987	Negative charged surface: 118.332	Volume: 289.75
Hydrophobic surface: 446.254	Hydrophilic surface: 72.066

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02669870
PUBCHEM-ZINC00385649