MMsINC Database Search


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MMsINC code: MMs00321844

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O=C1N(CCC)C(=O)N(c2nc3n(c12)CC(CN3c1ccccc1C)C)C

InChI:

InChI=1/C20H25N5O2/c1-5-10-23-18(26)16-17(22(4)20(23)27)21-19-24(11-13(2)12-25(16)19)15-9-7-6-8-14(15)3/h6-9,13H,5,10-12H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7351 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -4.28317	SlogP: 3.66772	Reactive groups: 0

Topological Properties
Globularity: 0.0813384	Sterimol/B1: 3.67319	Sterimol/B2: 4.45541	Sterimol/B3: 5.81504
Sterimol/B4: 5.99395	Sterimol/L: 16.7943

Surface and Volume Properties
Accessible surface: 631.488	Positive charged surface: 451.491	Negative charged surface: 179.997	Volume: 361.375
Hydrophobic surface: 507.805	Hydrophilic surface: 123.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.