MMsINC Database Search


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MMsINC code: MMs01065787

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(N(CCCC)C)c1c(nn(c1-n1cccc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C21H26N4O/c1-5-6-13-23(4)21(26)19-17(3)22-25(18-11-9-16(2)10-12-18)20(19)24-14-7-8-15-24/h7-12,14-15H,5-6,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4064 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -3.88279	SlogP: 4.15194	Reactive groups: 0

Topological Properties
Globularity: 0.0472996	Sterimol/B1: 3.42387	Sterimol/B2: 4.03352	Sterimol/B3: 5.13428
Sterimol/B4: 6.3904	Sterimol/L: 19.0933

Surface and Volume Properties
Accessible surface: 640.676	Positive charged surface: 402.593	Negative charged surface: 238.083	Volume: 364.375
Hydrophobic surface: 562.433	Hydrophilic surface: 78.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.