MMsINC Database Search


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MMsINC code: MMs02029957

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc3n(c12)CCCN3c1ccccc1C)C

InChI:

InChI=1/C23H23N5O2/c1-16-9-6-7-12-18(16)26-13-8-14-27-19-20(24-22(26)27)25(2)23(30)28(21(19)29)15-17-10-4-3-5-11-17/h3-7,9-12H,8,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9323 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -5.32032	SlogP: 4.47832	Reactive groups: 0

Topological Properties
Globularity: 0.119482	Sterimol/B1: 2.35237	Sterimol/B2: 4.9717	Sterimol/B3: 6.08807
Sterimol/B4: 6.19313	Sterimol/L: 17.0365

Surface and Volume Properties
Accessible surface: 654.802	Positive charged surface: 439.262	Negative charged surface: 215.54	Volume: 382
Hydrophobic surface: 576.013	Hydrophilic surface: 78.789

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.