MMsINC Database Search


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MMsINC code: MMs02529677

Type: Neutral
Formula: C₂₁H₂₃N₅O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCCC(=O)N(CCc1ncccc1)C

InChI:

InChI=1/C21H23N5O3/c1-25(13-10-16-6-4-5-11-22-16)20(28)9-12-23-19(27)14-26-15-24-18-8-3-2-7-17(18)21(26)29/h2-8,11,15H,9-10,12-14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2162 kcal/mol

Physical Properties
Molecular Weight: 393.447 g/mol	logS: -2.82696	SlogP: 1.40457	Reactive groups: 0

Topological Properties
Globularity: 0.03347	Sterimol/B1: 1.969	Sterimol/B2: 3.37843	Sterimol/B3: 4.67182
Sterimol/B4: 7.79021	Sterimol/L: 22.681

Surface and Volume Properties
Accessible surface: 705.944	Positive charged surface: 489.497	Negative charged surface: 216.447	Volume: 377.5
Hydrophobic surface: 558.468	Hydrophilic surface: 147.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.