MMsINC Database Search


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MMsINC code: MMs01964453

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(NCCc1nc2n(N=C(C)C(=N2)C)c1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H21N5O/c1-15-16(2)26-27-14-20(25-22(27)24-15)12-13-23-21(28)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.546 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -6.19689	SlogP: 3.85257	Reactive groups: 0

Topological Properties
Globularity: 0.0118603	Sterimol/B1: 2.37742	Sterimol/B2: 2.81123	Sterimol/B3: 4.26929
Sterimol/B4: 5.40114	Sterimol/L: 23.4811

Surface and Volume Properties
Accessible surface: 676.721	Positive charged surface: 389.008	Negative charged surface: 278.459	Volume: 361.75
Hydrophobic surface: 536.085	Hydrophilic surface: 140.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.