MMsINC Database Search


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MMsINC code: MMs01814314

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(C)c1cccc(-c2nc(NCc3cccnc3)c3c(n2)cccc3)c1O

InChI:

InChI=1/C21H18N4O2/c1-27-18-10-4-8-16(19(18)26)21-24-17-9-3-2-7-15(17)20(25-21)23-13-14-6-5-11-22-12-14/h2-12,26H,13H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.523 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -5.12599	SlogP: 4.2845	Reactive groups: 0

Topological Properties
Globularity: 0.0292961	Sterimol/B1: 3.4942	Sterimol/B2: 3.74425	Sterimol/B3: 3.94647
Sterimol/B4: 8.72152	Sterimol/L: 18.711

Surface and Volume Properties
Accessible surface: 630.339	Positive charged surface: 422.242	Negative charged surface: 196.168	Volume: 340.25
Hydrophobic surface: 531.453	Hydrophilic surface: 98.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.