MMsINC Database Search


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MMsINC code: MMs01031639

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc(NC(=O)C)ccc1)-c1ccccc1)C

InChI:

InChI=1/C22H20N4O3/c1-14(27)23-16-10-7-11-17(12-16)26-13-18-19(20(26)15-8-5-4-6-9-15)21(28)25(3)22(29)24(18)2/h4-13H,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1113 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -4.49164	SlogP: 3.7445	Reactive groups: 0

Topological Properties
Globularity: 0.0689737	Sterimol/B1: 2.42031	Sterimol/B2: 4.12131	Sterimol/B3: 5.27766
Sterimol/B4: 8.92227	Sterimol/L: 17.0778

Surface and Volume Properties
Accessible surface: 631.896	Positive charged surface: 422.621	Negative charged surface: 209.275	Volume: 366.375
Hydrophobic surface: 509.104	Hydrophilic surface: 122.792

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.