MMsINC Database Search


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MMsINC code: MMs00283912

Type: Neutral
Formula: C₂₈H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C28H21N3O/c32-28(29-19-20-10-4-1-5-11-20)23-16-17-24-25(18-23)31-27(22-14-8-3-9-15-22)26(30-24)21-12-6-2-7-13-21/h1-18H,19H2,(H,29,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.322 kcal/mol

Physical Properties
Molecular Weight: 415.496 g/mol	logS: -7.38847	SlogP: 6.1602	Reactive groups: 0

Topological Properties
Globularity: 0.0293016	Sterimol/B1: 3.58239	Sterimol/B2: 3.83445	Sterimol/B3: 4.54713
Sterimol/B4: 6.8798	Sterimol/L: 20.1246

Surface and Volume Properties
Accessible surface: 723.63	Positive charged surface: 405.203	Negative charged surface: 313.602	Volume: 413.125
Hydrophobic surface: 639.282	Hydrophilic surface: 84.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.