MMsINC Database Search


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MMsINC code: MMs03264922

Type: Neutral
Formula: C₂₇H₂₁N₃O

SMILES:

O=C(C(n1nnc2c1cccc2)(c1ccccc1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H21N3O/c1-20-12-8-9-17-23(20)27(22-15-6-3-7-16-22,26(31)21-13-4-2-5-14-21)30-25-19-11-10-18-24(25)28-29-30/h2-19H,1H3/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.117 kcal/mol

Physical Properties
Molecular Weight: 403.485 g/mol	logS: -7.15964	SlogP: 5.72602	Reactive groups: 0

Topological Properties
Globularity: 0.428659	Sterimol/B1: 3.83072	Sterimol/B2: 4.70068	Sterimol/B3: 5.78777
Sterimol/B4: 7.10704	Sterimol/L: 14.5506

Surface and Volume Properties
Accessible surface: 611.448	Positive charged surface: 331.81	Negative charged surface: 279.638	Volume: 391
Hydrophobic surface: 558.592	Hydrophilic surface: 52.856

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

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Ions/Tautomers related molecules: no related molecules available.