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MMsINC code: MMs01674384

Type: Neutral
Formula: C₂₅H₂₄N₂O₂

SMILES:

O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccc(cc1)C=O

InChI:

InChI=1/C25H24N2O2/c28-19-20-11-13-23(14-12-20)25(29)27-17-15-26(16-18-27)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,24H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.071 kcal/mol

Physical Properties
Molecular Weight: 384.479 g/mol	logS: -5.01366	SlogP: 4.142	Reactive groups: 1

Topological Properties
Globularity: 0.0919654	Sterimol/B1: 2.75509	Sterimol/B2: 3.46403	Sterimol/B3: 4.26618
Sterimol/B4: 8.94247	Sterimol/L: 17.5427

Surface and Volume Properties
Accessible surface: 654.976	Positive charged surface: 405.619	Negative charged surface: 249.357	Volume: 383.625
Hydrophobic surface: 559.575	Hydrophilic surface: 95.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01674385
ENAMINE-ZINC06560512