MMsINC Database Search


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MMsINC code: MMs01560249

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O=C(C(=O)N1CCN(CC1)c1ccccc1)c1n2c(cc1-c1ccccc1)C=CC=C2

InChI:

InChI=1/C26H23N3O2/c30-25(26(31)28-17-15-27(16-18-28)21-11-5-2-6-12-21)24-23(20-9-3-1-4-10-20)19-22-13-7-8-14-29(22)24/h1-14,19H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.465 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -5.5972	SlogP: 4.1841	Reactive groups: 0

Topological Properties
Globularity: 0.081444	Sterimol/B1: 2.55524	Sterimol/B2: 3.92641	Sterimol/B3: 4.45575
Sterimol/B4: 11.1375	Sterimol/L: 16.8173

Surface and Volume Properties
Accessible surface: 672.135	Positive charged surface: 381.872	Negative charged surface: 290.263	Volume: 398.875
Hydrophobic surface: 610.563	Hydrophilic surface: 61.572

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

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Ions/Tautomers related molecules: no related molecules available.