MMsINC Database Search


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MMsINC code: MMs02632140

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

Oc1c2ncccc2ccc1C(Nc1nccc(c1)C)c1cccnc1

InChI:

InChI=1/C21H18N4O/c1-14-8-11-23-18(12-14)25-19(16-5-2-9-22-13-16)17-7-6-15-4-3-10-24-20(15)21(17)26/h2-13,19,26H,1H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.685 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -3.21263	SlogP: 4.33582	Reactive groups: 0

Topological Properties
Globularity: 0.174665	Sterimol/B1: 2.40557	Sterimol/B2: 4.49769	Sterimol/B3: 6.24889
Sterimol/B4: 6.47066	Sterimol/L: 16.1757

Surface and Volume Properties
Accessible surface: 590.245	Positive charged surface: 398.643	Negative charged surface: 185.907	Volume: 333.125
Hydrophobic surface: 492.259	Hydrophilic surface: 97.986

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.