MMsINC Database Search


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MMsINC code: MMs03407502

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C1N(c2c(N(c3nc(ncc13)-c1ccccc1)C(C)C)cccc2)C

InChI:

InChI=1/C21H20N4O/c1-14(2)25-18-12-8-7-11-17(18)24(3)21(26)16-13-22-19(23-20(16)25)15-9-5-4-6-10-15/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.669 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -5.90885	SlogP: 4.2801	Reactive groups: 0

Topological Properties
Globularity: 0.18643	Sterimol/B1: 2.30129	Sterimol/B2: 3.70937	Sterimol/B3: 6.08032
Sterimol/B4: 7.47867	Sterimol/L: 15.1143

Surface and Volume Properties
Accessible surface: 576.228	Positive charged surface: 357.031	Negative charged surface: 213.225	Volume: 340.25
Hydrophobic surface: 500.232	Hydrophilic surface: 75.996

Pharmacophoric Properties
Hydrogen bond donors: 0	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.