MMsINC Database Search


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MMsINC code: MMs00501041

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=[N+]([O-])N1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1

InChI:

InChI=1/C20H25N3O2/c24-23(25)22-12-11-21-18-10-9-15(14-5-2-1-3-6-14)13-17(18)16-7-4-8-19(22)20(16)21/h9-10,13-14,19H,1-8,11-12H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0602 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -5.91308	SlogP: 4.93557	Reactive groups: 1

Topological Properties
Globularity: 0.0584385	Sterimol/B1: 3.2575	Sterimol/B2: 3.66611	Sterimol/B3: 3.73344
Sterimol/B4: 6.52003	Sterimol/L: 16.945

Surface and Volume Properties
Accessible surface: 565.14	Positive charged surface: 398.161	Negative charged surface: 161.167	Volume: 329
Hydrophobic surface: 491.597	Hydrophilic surface: 73.543

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

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Ions/Tautomers related molecules: no related molecules available.