MMsINC Database Search


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MMsINC code: MMs00775850

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCNCC2)cc1N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H25N5O2/c26-25(27)19-7-6-18(22-10-8-21-9-11-22)16-20(19)24-14-12-23(13-15-24)17-4-2-1-3-5-17/h1-7,16,21H,8-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=292.383 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -3.8163	SlogP: 2.331	Reactive groups: 0

Topological Properties
Globularity: 0.0596407	Sterimol/B1: 3.48592	Sterimol/B2: 3.73396	Sterimol/B3: 3.77936
Sterimol/B4: 7.94064	Sterimol/L: 18.3572

Surface and Volume Properties
Accessible surface: 616.606	Positive charged surface: 423.592	Negative charged surface: 193.014	Volume: 352.25
Hydrophobic surface: 484.021	Hydrophilic surface: 132.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00775851
CHEMBRIDGE-ZINC04674095