MMsINC Database Search


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MMsINC code: MMs02636717

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCN(CC1)CC1CCC=CC1

InChI:

InChI=1/C18H25N3O2/c22-21(23)18-8-6-17(7-9-18)15-20-12-10-19(11-13-20)14-16-4-2-1-3-5-16/h1-2,6-9,16H,3-5,10-15H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0591 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -3.10334	SlogP: 3.3351	Reactive groups: 0

Topological Properties
Globularity: 0.0726773	Sterimol/B1: 3.00158	Sterimol/B2: 3.32468	Sterimol/B3: 4.48316
Sterimol/B4: 5.36796	Sterimol/L: 18.49

Surface and Volume Properties
Accessible surface: 578.307	Positive charged surface: 390.329	Negative charged surface: 187.978	Volume: 318.625
Hydrophobic surface: 454.72	Hydrophilic surface: 123.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02636718
PUBCHEM-ZINC00178708