MMsINC Database Search


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MMsINC code: MMs02029952

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O=C1N(CCCC)C(=O)N(c2nc3n(c12)CCCN3c1ccccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2573 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -4.59662	SlogP: 3.81182	Reactive groups: 0

Topological Properties
Globularity: 0.075942	Sterimol/B1: 2.94429	Sterimol/B2: 5.09685	Sterimol/B3: 5.26717
Sterimol/B4: 5.76387	Sterimol/L: 18.3107

Surface and Volume Properties
Accessible surface: 633.931	Positive charged surface: 463.395	Negative charged surface: 170.536	Volume: 355.625
Hydrophobic surface: 529.9	Hydrophilic surface: 104.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.