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MMsINC code: MMs00991592

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCCN1CCN(CC1)C

InChI:

InChI=1/C21H28N4O2/c1-23-13-15-24(16-14-23)11-6-10-22-20(26)17-25-12-5-9-19(25)21(27)18-7-3-2-4-8-18/h2-5,7-9,12H,6,10-11,13-17H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2763 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -2.2668	SlogP: 1.7392	Reactive groups: 0

Topological Properties
Globularity: 0.0379936	Sterimol/B1: 3.19188	Sterimol/B2: 4.11478	Sterimol/B3: 4.81067
Sterimol/B4: 6.19895	Sterimol/L: 20.6786

Surface and Volume Properties
Accessible surface: 693.157	Positive charged surface: 513.337	Negative charged surface: 179.82	Volume: 376.5
Hydrophobic surface: 604.918	Hydrophilic surface: 88.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00991593
CHEMDIV-ZINC05142413