MMsINC Database Search


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MMsINC code: MMs03295033

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O(C)c1cc2c(n(c3c2ncnc3N2CCc3c(C2)cccc3)C)cc1

InChI:

InChI=1/C21H20N4O/c1-24-18-8-7-16(26-2)11-17(18)19-20(24)21(23-13-22-19)25-10-9-14-5-3-4-6-15(14)12-25/h3-8,11,13H,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.238 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -4.52795	SlogP: 4.31837	Reactive groups: 0

Topological Properties
Globularity: 0.0706442	Sterimol/B1: 2.4227	Sterimol/B2: 3.57144	Sterimol/B3: 4.70899
Sterimol/B4: 7.65882	Sterimol/L: 18.5534

Surface and Volume Properties
Accessible surface: 591.552	Positive charged surface: 419.753	Negative charged surface: 166.24	Volume: 337.25
Hydrophobic surface: 513.529	Hydrophilic surface: 78.023

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.