MMsINC Database Search


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MMsINC code: MMs01035313

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

O=C1N(N=Cc2c1c(n(CCCC(=O)NCCC)c2C)C)c1ccccc1

InChI:

InChI=1/C21H26N4O2/c1-4-12-22-19(26)11-8-13-24-15(2)18-14-23-25(17-9-6-5-7-10-17)21(27)20(18)16(24)3/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5313 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -3.35977	SlogP: 3.67204	Reactive groups: 0

Topological Properties
Globularity: 0.0585066	Sterimol/B1: 2.52309	Sterimol/B2: 3.03966	Sterimol/B3: 5.50737
Sterimol/B4: 6.86406	Sterimol/L: 22.2413

Surface and Volume Properties
Accessible surface: 682.683	Positive charged surface: 456.56	Negative charged surface: 226.123	Volume: 370.875
Hydrophobic surface: 541.891	Hydrophilic surface: 140.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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.