MMsINC Database Search


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MMsINC code: MMs02113593

Type: Neutral
Formula: C₂₂H₂₅N₅O₂

SMILES:

O(C)c1ccc(N2CCN(CC2)/C(/NC(=O)Nc2ccc(cc2)C)=C\C#N)cc1

InChI:

InChI=1/C22H25N5O2/c1-17-3-5-18(6-4-17)24-22(28)25-21(11-12-23)27-15-13-26(14-16-27)19-7-9-20(29-2)10-8-19/h3-11H,13-16H2,1-2H3,(H2,24,25,28)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.437 kcal/mol

Physical Properties
Molecular Weight: 391.475 g/mol	logS: -4.72567	SlogP: 3.3123	Reactive groups: 0

Topological Properties
Globularity: 0.0535271	Sterimol/B1: 2.30681	Sterimol/B2: 3.19832	Sterimol/B3: 3.95184
Sterimol/B4: 11.467	Sterimol/L: 19.866

Surface and Volume Properties
Accessible surface: 690.063	Positive charged surface: 468.2	Negative charged surface: 221.863	Volume: 386.25
Hydrophobic surface: 536.57	Hydrophilic surface: 153.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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.