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MMsINC code: MMs01391913

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H27N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h1-13,22,28H,14-19H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.008 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -4.4807	SlogP: 3.3105	Reactive groups: 0

Topological Properties
Globularity: 0.0180704	Sterimol/B1: 2.90238	Sterimol/B2: 3.87897	Sterimol/B3: 4.12171
Sterimol/B4: 4.39406	Sterimol/L: 24.5986

Surface and Volume Properties
Accessible surface: 720.33	Positive charged surface: 473.365	Negative charged surface: 235.894	Volume: 391.875
Hydrophobic surface: 650.514	Hydrophilic surface: 69.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01391914
ENAMINE-ZINC03354715