MMsINC Database Search


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MMsINC code: MMs00731789

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1Nc1nc(NCCO)c2c(n1)cccc2)C

InChI:

InChI=1/C18H20N4O2/c1-12-7-8-16(24-2)15(11-12)21-18-20-14-6-4-3-5-13(14)17(22-18)19-9-10-23/h3-8,11,23H,9-10H2,1-2H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9716 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -4.78596	SlogP: 3.09462	Reactive groups: 0

Topological Properties
Globularity: 0.0368287	Sterimol/B1: 2.20496	Sterimol/B2: 3.88791	Sterimol/B3: 4.14699
Sterimol/B4: 8.64776	Sterimol/L: 15.5335

Surface and Volume Properties
Accessible surface: 592.434	Positive charged surface: 423.458	Negative charged surface: 163.969	Volume: 315.75
Hydrophobic surface: 471.882	Hydrophilic surface: 120.552

Pharmacophoric Properties
Hydrogen bond donors: 3	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.