MMsINC Database Search


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MMsINC code: MMs02029953

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

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

InChI:

InChI=1/C21H27N5O2/c1-4-5-8-12-26-19(27)17-18(23(3)21(26)28)22-20-24(13-9-14-25(17)20)16-11-7-6-10-15(16)2/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2851 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -5.11184	SlogP: 4.20192	Reactive groups: 0

Topological Properties
Globularity: 0.0626156	Sterimol/B1: 3.52913	Sterimol/B2: 4.51743	Sterimol/B3: 5.17181
Sterimol/B4: 5.9211	Sterimol/L: 19.382

Surface and Volume Properties
Accessible surface: 666.286	Positive charged surface: 492.231	Negative charged surface: 174.056	Volume: 376.125
Hydrophobic surface: 560.526	Hydrophilic surface: 105.76

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.