MMsINC Database Search


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MMsINC code: MMs00900211

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

OC(CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C21H20N4O/c1-15(26)12-22-20-19-18(16-8-4-2-5-9-16)13-25(21(19)24-14-23-20)17-10-6-3-7-11-17/h2-11,13-15,26H,12H2,1H3,(H,22,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9658 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -6.19134	SlogP: 3.8802	Reactive groups: 0

Topological Properties
Globularity: 0.0546686	Sterimol/B1: 3.03723	Sterimol/B2: 3.343	Sterimol/B3: 3.74042
Sterimol/B4: 8.18721	Sterimol/L: 17.3279

Surface and Volume Properties
Accessible surface: 607.515	Positive charged surface: 389.851	Negative charged surface: 212.25	Volume: 342.5
Hydrophobic surface: 480.545	Hydrophilic surface: 126.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.