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MMsINC code: MMs03021759

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NC1CCN(CC1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H27N3O2/c1-28-20-8-6-17(7-9-20)23(27)25-19-11-14-26(15-12-19)13-10-18-16-24-22-5-3-2-4-21(18)22/h2-9,16,19,24H,10-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1401 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -4.15093	SlogP: 3.61337	Reactive groups: 0

Topological Properties
Globularity: 0.0259519	Sterimol/B1: 2.34779	Sterimol/B2: 3.74178	Sterimol/B3: 4.61262
Sterimol/B4: 5.73133	Sterimol/L: 22.8115

Surface and Volume Properties
Accessible surface: 687.701	Positive charged surface: 471.468	Negative charged surface: 211.457	Volume: 381.625
Hydrophobic surface: 596.091	Hydrophilic surface: 91.61

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03021760
PUBCHEM-ZINC03610455