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MMsINC code: MMs02738139

Type: Neutral
Formula: C₂₅H₂₉N₃O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)CN1CCN(CC1)Cc1ccncc1

InChI:

InChI=1/C25H29N3O2/c1-29-24-8-7-23(17-25(24)30-20-22-5-3-2-4-6-22)19-28-15-13-27(14-16-28)18-21-9-11-26-12-10-21/h2-12,17H,13-16,18-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.831 kcal/mol

Physical Properties
Molecular Weight: 403.526 g/mol	logS: -3.68148	SlogP: 4.7862	Reactive groups: 0

Topological Properties
Globularity: 0.116953	Sterimol/B1: 2.17836	Sterimol/B2: 2.45876	Sterimol/B3: 6.21617
Sterimol/B4: 10.092	Sterimol/L: 15.9761

Surface and Volume Properties
Accessible surface: 739.131	Positive charged surface: 553.639	Negative charged surface: 185.492	Volume: 412.375
Hydrophobic surface: 691.503	Hydrophilic surface: 47.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs02738140
PUBCHEM-ZINC00783118