MMsINC Database Search


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MMsINC code: MMs00407992

Type: Neutral
Formula: C₂₂H₂₈N₆O₃

SMILES:

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

InChI:

InChI=1/C22H28N6O3/c1-15-6-5-7-17(16(15)2)26-10-12-27(13-11-26)18(29)8-9-28-14-23-20-19(28)21(30)25(4)22(31)24(20)3/h5-7,14H,8-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.205 kcal/mol

Physical Properties
Molecular Weight: 424.505 g/mol	logS: -3.14181	SlogP: 2.14704	Reactive groups: 0

Topological Properties
Globularity: 0.0744791	Sterimol/B1: 3.17186	Sterimol/B2: 3.87605	Sterimol/B3: 6.02717
Sterimol/B4: 6.23516	Sterimol/L: 19.9878

Surface and Volume Properties
Accessible surface: 708.35	Positive charged surface: 535.436	Negative charged surface: 172.915	Volume: 405
Hydrophobic surface: 579.545	Hydrophilic surface: 128.805

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.