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MMsINC code: MMs01043479

Type: Neutral
Formula: C₂₄H₂₅N₃O₃

SMILES:

O1CCOc2c1cc1c(ncc(C(=O)c3ccccc3)c1N1CCN(CC1)CC)c2

InChI:

InChI=1/C24H25N3O3/c1-2-26-8-10-27(11-9-26)23-18-14-21-22(30-13-12-29-21)15-20(18)25-16-19(23)24(28)17-6-4-3-5-7-17/h3-7,14-16H,2,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=223.425 kcal/mol

Physical Properties
Molecular Weight: 403.482 g/mol	logS: -4.59718	SlogP: 3.3789	Reactive groups: 0

Topological Properties
Globularity: 0.121803	Sterimol/B1: 2.59144	Sterimol/B2: 3.55202	Sterimol/B3: 5.12453
Sterimol/B4: 8.24122	Sterimol/L: 16.3543

Surface and Volume Properties
Accessible surface: 636.521	Positive charged surface: 468.794	Negative charged surface: 164.258	Volume: 383.5
Hydrophobic surface: 547.133	Hydrophilic surface: 89.388

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

MMs01043480
CHEMDIV-ZINC06820089