MMsINC Database Search


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MMsINC code: MMs01008401

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(CC)c1cc2N=C(N=C(Nc2cc1)c1ccncc1)c1ccccc1

InChI:

InChI=1/C21H18N4O/c1-2-26-17-8-9-18-19(14-17)24-20(15-6-4-3-5-7-15)25-21(23-18)16-10-12-22-13-11-16/h3-14H,2H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.6 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -4.99743	SlogP: 4.4309	Reactive groups: 0

Topological Properties
Globularity: 0.0520388	Sterimol/B1: 2.69761	Sterimol/B2: 4.30294	Sterimol/B3: 5.63308
Sterimol/B4: 8.52368	Sterimol/L: 16.5734

Surface and Volume Properties
Accessible surface: 611.426	Positive charged surface: 399.85	Negative charged surface: 211.576	Volume: 337.625
Hydrophobic surface: 528.579	Hydrophilic surface: 82.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.