MMsINC Database Search


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MMsINC code: MMs03109914

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1cc2c(ncnc2NC2CC2)cc1

InChI:

InChI=1/C20H20N4O/c1-24(2)20(25)14-5-3-13(4-6-14)15-7-10-18-17(11-15)19(22-12-21-18)23-16-8-9-16/h3-7,10-12,16H,8-9H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.985 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.26104	SlogP: 3.5729	Reactive groups: 0

Topological Properties
Globularity: 0.0198509	Sterimol/B1: 2.77206	Sterimol/B2: 3.30881	Sterimol/B3: 3.60781
Sterimol/B4: 7.30652	Sterimol/L: 17.3274

Surface and Volume Properties
Accessible surface: 607.373	Positive charged surface: 401.354	Negative charged surface: 189.965	Volume: 329.75
Hydrophobic surface: 452.953	Hydrophilic surface: 154.42

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.