MMsINC Database Search


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MMsINC code: MMs02232215

Type: Neutral
Formula: C₂₅H₂₁N₃O

SMILES:

O=C(N)c1nccc2c1c(c1c(n(c3c1cccc3)Cc1ccccc1)c2C)C

InChI:

InChI=1/C25H21N3O/c1-15-18-12-13-27-23(25(26)29)21(18)16(2)22-19-10-6-7-11-20(19)28(24(15)22)14-17-8-4-3-5-9-17/h3-13H,14H2,1-2H3,(H2,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.976 kcal/mol

Physical Properties
Molecular Weight: 379.463 g/mol	logS: -6.84254	SlogP: 5.37314	Reactive groups: 0

Topological Properties
Globularity: 0.12913	Sterimol/B1: 2.35868	Sterimol/B2: 3.05934	Sterimol/B3: 5.64063
Sterimol/B4: 9.51362	Sterimol/L: 14.1485

Surface and Volume Properties
Accessible surface: 596.8	Positive charged surface: 321.336	Negative charged surface: 253.596	Volume: 370.125
Hydrophobic surface: 478.478	Hydrophilic surface: 118.322

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.