MMsINC Database Search


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MMsINC code: MMs01262375

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)c1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C24H22N4O/c1-15-12-16(2)22(17(3)13-15)28-24(29)18-8-10-19(11-9-18)27-23-20-6-4-5-7-21(20)25-14-26-23/h4-14H,1-3H3,(H,28,29)(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.768 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -6.83085	SlogP: 5.55096	Reactive groups: 0

Topological Properties
Globularity: 0.0163519	Sterimol/B1: 3.05139	Sterimol/B2: 3.219	Sterimol/B3: 4.46453
Sterimol/B4: 4.86589	Sterimol/L: 21.3428

Surface and Volume Properties
Accessible surface: 667.517	Positive charged surface: 401.586	Negative charged surface: 260.975	Volume: 378.375
Hydrophobic surface: 571.206	Hydrophilic surface: 96.311

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.