MMsINC Database Search


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MMsINC code: MMs01020500

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(C)c(CCC(=O)Nc3cc(ccc3)C)c(c12)C)C

InChI:

InChI=1/C21H24N4O3/c1-12-7-6-8-15(11-12)23-17(26)10-9-16-13(2)18-19(22-14(16)3)24(4)21(28)25(5)20(18)27/h6-8,11H,9-10H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9375 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -3.95365	SlogP: 3.21993	Reactive groups: 0

Topological Properties
Globularity: 0.0433002	Sterimol/B1: 2.33755	Sterimol/B2: 4.43402	Sterimol/B3: 4.73162
Sterimol/B4: 5.16997	Sterimol/L: 19.5909

Surface and Volume Properties
Accessible surface: 649.164	Positive charged surface: 452.805	Negative charged surface: 196.359	Volume: 366.5
Hydrophobic surface: 537.279	Hydrophilic surface: 111.885

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: no related molecules available.