MMsINC Database Search


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MMsINC code: MMs00554687

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCCCC2)cc1NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H25N3O2/c28-27(29)23-15-14-21(26-16-8-3-9-17-26)18-22(23)25-24(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-2,4-7,10-15,18,24-25H,3,8-9,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.764 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -6.18893	SlogP: 5.8821	Reactive groups: 0

Topological Properties
Globularity: 0.229433	Sterimol/B1: 2.49997	Sterimol/B2: 3.27869	Sterimol/B3: 8.39536
Sterimol/B4: 8.43935	Sterimol/L: 15.9669

Surface and Volume Properties
Accessible surface: 660.625	Positive charged surface: 383.184	Negative charged surface: 277.44	Volume: 384
Hydrophobic surface: 580.612	Hydrophilic surface: 80.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: no related molecules available.