MMsINC Database Search


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MMsINC code: MMs01021346

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)Nc1ccc(N(CC)CC)cc1C

InChI:

InChI=1/C20H25N5O2/c1-5-23(6-2)16-9-10-17(14(3)12-16)21-19(26)13-25-20(27)18-8-7-11-24(18)15(4)22-25/h7-12H,5-6,13H2,1-4H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.438 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -3.4041	SlogP: 2.91872	Reactive groups: 0

Topological Properties
Globularity: 0.0908954	Sterimol/B1: 2.563	Sterimol/B2: 3.422	Sterimol/B3: 5.42379
Sterimol/B4: 8.07249	Sterimol/L: 17.5887

Surface and Volume Properties
Accessible surface: 663.651	Positive charged surface: 424.433	Negative charged surface: 239.218	Volume: 363.875
Hydrophobic surface: 487.164	Hydrophilic surface: 176.487

Pharmacophoric Properties
Hydrogen bond donors: 1	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.