MMsINC Database Search


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MMsINC code: MMs00210393

Type: Neutral
Formula: C₂₁H₂₆N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)N1CCN(CC1)c1cccc(C)c1C)C

InChI:

InChI=1/C21H26N6O3/c1-14-6-5-7-16(15(14)2)25-8-10-26(11-9-25)17(28)12-27-13-22-19-18(27)20(29)24(4)21(30)23(19)3/h5-7,13H,8-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.289 kcal/mol

Physical Properties
Molecular Weight: 410.478 g/mol	logS: -3.25989	SlogP: 1.75694	Reactive groups: 0

Topological Properties
Globularity: 0.0369093	Sterimol/B1: 3.25059	Sterimol/B2: 4.04118	Sterimol/B3: 4.96295
Sterimol/B4: 5.41488	Sterimol/L: 19.7288

Surface and Volume Properties
Accessible surface: 676.307	Positive charged surface: 509.71	Negative charged surface: 166.597	Volume: 386.25
Hydrophobic surface: 557.557	Hydrophilic surface: 118.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.