MMsINC Database Search


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MMsINC code: MMs03831807

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

Oc1n(c2c(cc(cc2)C)c1N=NC(=O)c1ccc(O)cc1)CCCCC

InChI:

InChI=1/C21H23N3O3/c1-3-4-5-12-24-18-11-6-14(2)13-17(18)19(21(24)27)22-23-20(26)15-7-9-16(25)10-8-15/h6-11,13,25,27H,3-5,12H2,1-2H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5283 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -5.41364	SlogP: 5.74162	Reactive groups: 0

Topological Properties
Globularity: 0.0301619	Sterimol/B1: 2.19075	Sterimol/B2: 2.5033	Sterimol/B3: 3.78073
Sterimol/B4: 12.3845	Sterimol/L: 17.2167

Surface and Volume Properties
Accessible surface: 666.791	Positive charged surface: 409.347	Negative charged surface: 252.254	Volume: 359.25
Hydrophobic surface: 521.529	Hydrophilic surface: 145.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.