MMsINC Database Search


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MMsINC code: MMs00325344

Type: Neutral
Formula: C₂₀H₂₉N₅O₃

SMILES:

O=C1N(C(C(=O)C)C)C(=O)N(c2nc3n(c12)CC(CN3C1CCCCC1)C)C

InChI:

InChI=1/C20H29N5O3/c1-12-10-23(15-8-6-5-7-9-15)19-21-17-16(24(19)11-12)18(27)25(13(2)14(3)26)20(28)22(17)4/h12-13,15H,5-11H2,1-4H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9913 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -3.90692	SlogP: 2.9278	Reactive groups: 0

Topological Properties
Globularity: 0.0720736	Sterimol/B1: 2.28112	Sterimol/B2: 3.66411	Sterimol/B3: 4.0156
Sterimol/B4: 9.51547	Sterimol/L: 17.3238

Surface and Volume Properties
Accessible surface: 639.932	Positive charged surface: 479.669	Negative charged surface: 160.263	Volume: 370.25
Hydrophobic surface: 499.708	Hydrophilic surface: 140.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.