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MMsINC code: MMs00991699

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCCN1CCN(CC1)C

InChI:

InChI=1/C21H28N4O2/c1-17-6-3-4-7-18(17)21(27)19-8-5-10-25(19)16-20(26)22-9-11-24-14-12-23(2)13-15-24/h3-8,10H,9,11-16H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.47 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -2.53895	SlogP: 1.65752	Reactive groups: 0

Topological Properties
Globularity: 0.0721088	Sterimol/B1: 2.49511	Sterimol/B2: 3.36567	Sterimol/B3: 5.33317
Sterimol/B4: 7.29913	Sterimol/L: 19.3148

Surface and Volume Properties
Accessible surface: 680.184	Positive charged surface: 504.061	Negative charged surface: 176.123	Volume: 375.875
Hydrophobic surface: 601.257	Hydrophilic surface: 78.927

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

MMs00991700
CHEMDIV-ZINC05143259