MMsINC Database Search


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MMsINC code: MMs03331132

Type: Neutral
Formula: C₂₇H₂₁N₃O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C27H21N3O/c1-2-8-21(9-3-1)19-31-22-16-14-20(15-17-22)18-28-24-11-5-4-10-23(24)27-29-25-12-6-7-13-26(25)30-27/h1-18H,19H2,(H,29,30)/b28-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.423 kcal/mol

Physical Properties
Molecular Weight: 403.485 g/mol	logS: -8.23326	SlogP: 6.8259	Reactive groups: 0

Topological Properties
Globularity: 0.0268628	Sterimol/B1: 3.13634	Sterimol/B2: 3.74466	Sterimol/B3: 6.76324
Sterimol/B4: 6.92581	Sterimol/L: 19.9927

Surface and Volume Properties
Accessible surface: 721.139	Positive charged surface: 414.669	Negative charged surface: 306.47	Volume: 404.5
Hydrophobic surface: 673.886	Hydrophilic surface: 47.253

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.