MMsINC Database Search


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MMsINC code: MMs00184293

Type: Neutral
Formula: C₂₂H₂₇N₅O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc3n(c12)CCCN3C1CCCCC1)C

InChI:

InChI=1/C22H27N5O2/c1-24-19-18(20(28)27(22(24)29)15-16-9-4-2-5-10-16)26-14-8-13-25(21(26)23-19)17-11-6-3-7-12-17/h2,4-5,9-10,17H,3,6-8,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9914 kcal/mol

Physical Properties
Molecular Weight: 393.491 g/mol	logS: -4.80713	SlogP: 4.1709	Reactive groups: 0

Topological Properties
Globularity: 0.146649	Sterimol/B1: 2.1608	Sterimol/B2: 2.56489	Sterimol/B3: 7.14263
Sterimol/B4: 8.50773	Sterimol/L: 16.4871

Surface and Volume Properties
Accessible surface: 643.033	Positive charged surface: 478.52	Negative charged surface: 164.513	Volume: 378.75
Hydrophobic surface: 559.734	Hydrophilic surface: 83.299

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.