MMsINC Database Search


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MMsINC code: MMs02970772

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1cnc2n(cc(c2c1NCC=C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H18N4/c1-2-13-22-20-19-18(16-9-5-3-6-10-16)14-25(21(19)24-15-23-20)17-11-7-4-8-12-17/h2-12,14-15H,1,13H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8862 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -6.5629	SlogP: 4.6854	Reactive groups: 0

Topological Properties
Globularity: 0.0563476	Sterimol/B1: 2.76711	Sterimol/B2: 3.74303	Sterimol/B3: 3.90234
Sterimol/B4: 7.86706	Sterimol/L: 16.969

Surface and Volume Properties
Accessible surface: 594.214	Positive charged surface: 362.358	Negative charged surface: 227.367	Volume: 330.5
Hydrophobic surface: 476.992	Hydrophilic surface: 117.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.