MMsINC Database Search


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MMsINC code: MMs02524029

Type: Neutral
Formula: C₂₁H₂₆N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCCC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C21H26N4O3/c26-19(22-12-10-16-6-2-1-3-7-16)11-13-23-20(27)14-25-15-24-18-9-5-4-8-17(18)21(25)28/h4-6,8-9,15H,1-3,7,10-14H2,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8943 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -4.17615	SlogP: 2.3152	Reactive groups: 0

Topological Properties
Globularity: 0.0299659	Sterimol/B1: 2.24702	Sterimol/B2: 3.24642	Sterimol/B3: 4.41407
Sterimol/B4: 6.30838	Sterimol/L: 23.3682

Surface and Volume Properties
Accessible surface: 712.987	Positive charged surface: 500.985	Negative charged surface: 212.002	Volume: 374.5
Hydrophobic surface: 536.395	Hydrophilic surface: 176.592

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.