MMsINC Database Search


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MMsINC code: MMs00693552

Type: Neutral
Formula: C₂₃H₂₄N₆O

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C23H24N6O/c1-17-6-5-7-18(14-17)29-23-19(15-26-29)22(24-16-25-23)28-12-10-27(11-13-28)20-8-3-4-9-21(20)30-2/h3-9,14-16H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=234.535 kcal/mol

Physical Properties
Molecular Weight: 400.486 g/mol	logS: -5.68639	SlogP: 3.45912	Reactive groups: 0

Topological Properties
Globularity: 0.0601644	Sterimol/B1: 2.33985	Sterimol/B2: 4.74481	Sterimol/B3: 5.19979
Sterimol/B4: 7.70224	Sterimol/L: 20.2906

Surface and Volume Properties
Accessible surface: 685.914	Positive charged surface: 493.988	Negative charged surface: 187.492	Volume: 389.375
Hydrophobic surface: 597.906	Hydrophilic surface: 88.008

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.