MMsINC Database Search


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MMsINC code: MMs00865972

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O(CC)c1ccc(-n2cc(c3c2ncnc3N2CCCC2)-c2ccccc2)cc1

InChI:

InChI=1/C24H24N4O/c1-2-29-20-12-10-19(11-13-20)28-16-21(18-8-4-3-5-9-18)22-23(25-17-26-24(22)28)27-14-6-7-15-27/h3-5,8-13,16-17H,2,6-7,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.805 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -7.12759	SlogP: 5.0864	Reactive groups: 0

Topological Properties
Globularity: 0.046644	Sterimol/B1: 3.21403	Sterimol/B2: 3.80543	Sterimol/B3: 5.47847
Sterimol/B4: 5.79919	Sterimol/L: 18.3492

Surface and Volume Properties
Accessible surface: 658.291	Positive charged surface: 463.811	Negative charged surface: 191.502	Volume: 383.25
Hydrophobic surface: 560.85	Hydrophilic surface: 97.441

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.