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MMsINC code: MMs02891054

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C26H25N3O/c30-26(24-19-22-13-7-8-14-23(22)27-24)29-17-15-28(16-18-29)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,25,27H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.977 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -5.45037	SlogP: 4.8108	Reactive groups: 0

Topological Properties
Globularity: 0.0759217	Sterimol/B1: 2.53241	Sterimol/B2: 3.56514	Sterimol/B3: 4.14651
Sterimol/B4: 9.47508	Sterimol/L: 18.4519

Surface and Volume Properties
Accessible surface: 673.71	Positive charged surface: 405.102	Negative charged surface: 263.378	Volume: 397.875
Hydrophobic surface: 623.299	Hydrophilic surface: 50.411

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02891055
PUBCHEM-ZINC02512143