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MMsINC code: MMs00382059

Type: Neutral
Formula: C₂₅H₂₆N₂O

SMILES:

O=C(Nc1cc(ccc1C)C)c1ccc(cc1)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C25H26N2O/c1-18-7-8-19(2)24(15-18)26-25(28)22-11-9-20(10-12-22)16-27-14-13-21-5-3-4-6-23(21)17-27/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.896 kcal/mol

Physical Properties
Molecular Weight: 370.496 g/mol	logS: -5.81248	SlogP: 5.64681	Reactive groups: 0

Topological Properties
Globularity: 0.0463736	Sterimol/B1: 2.57427	Sterimol/B2: 3.21031	Sterimol/B3: 4.89191
Sterimol/B4: 7.19038	Sterimol/L: 19.1207

Surface and Volume Properties
Accessible surface: 679.361	Positive charged surface: 426.142	Negative charged surface: 253.219	Volume: 384.875
Hydrophobic surface: 641.419	Hydrophilic surface: 37.942

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: 1

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Ions/Tautomers related molecules

MMs00382060
ASINEX-ZINC04851625