MMsINC Database Search


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MMsINC code: MMs00361171

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O=C(NC(C)C)c1cc2nc3c4c(c5c(c3nc2cc1)cccc5)cccc4

InChI:

InChI=1/C24H19N3O/c1-14(2)25-24(28)15-11-12-20-21(13-15)27-23-19-10-6-4-8-17(19)16-7-3-5-9-18(16)22(23)26-20/h3-14H,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.09 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -7.05587	SlogP: 5.2276	Reactive groups: 0

Topological Properties
Globularity: 0.0128869	Sterimol/B1: 2.10449	Sterimol/B2: 4.50675	Sterimol/B3: 5.44533
Sterimol/B4: 6.66216	Sterimol/L: 18.445

Surface and Volume Properties
Accessible surface: 638.175	Positive charged surface: 354.403	Negative charged surface: 260.962	Volume: 358.125
Hydrophobic surface: 516.031	Hydrophilic surface: 122.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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.