MMsINC Database Search


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MMsINC code: MMs03821489

Type: Neutral
Formula: C₂₈H₂₁N₃O

SMILES:

O=C(N(Cc1ncccc1)c1cc(ccc1)-c1ccccc1)c1cc2c(nc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=253.16 kcal/mol

Physical Properties
Molecular Weight: 415.496 g/mol	logS: -6.92648	SlogP: 6.4102	Reactive groups: 0

Topological Properties
Globularity: 0.0509941	Sterimol/B1: 2.87549	Sterimol/B2: 3.84391	Sterimol/B3: 4.34286
Sterimol/B4: 10.5866	Sterimol/L: 18.5468

Surface and Volume Properties
Accessible surface: 681.356	Positive charged surface: 373.876	Negative charged surface: 292.814	Volume: 408
Hydrophobic surface: 624.626	Hydrophilic surface: 56.73

Pharmacophoric Properties
Hydrogen bond donors: 0	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.