MMsINC Database Search


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MMsINC code: MMs01020530

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(C)c(CCC(=O)Nc3cc(C)c(cc3)C)c(c12)C)C

InChI:

InChI=1/C22H26N4O3/c1-12-7-8-16(11-13(12)2)24-18(27)10-9-17-14(3)19-20(23-15(17)4)25(5)22(29)26(6)21(19)28/h7-8,11H,9-10H2,1-6H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9863 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -4.42757	SlogP: 3.52835	Reactive groups: 0

Topological Properties
Globularity: 0.0385048	Sterimol/B1: 2.72953	Sterimol/B2: 3.67107	Sterimol/B3: 4.43764
Sterimol/B4: 6.01785	Sterimol/L: 19.8991

Surface and Volume Properties
Accessible surface: 680.946	Positive charged surface: 474.551	Negative charged surface: 206.395	Volume: 381.875
Hydrophobic surface: 568.076	Hydrophilic surface: 112.87

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.