MMsINC Database Search


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MMsINC code: MMs02643882

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H21N3O2/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/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.637 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.86119	SlogP: 3.4454	Reactive groups: 0

Topological Properties
Globularity: 0.0797376	Sterimol/B1: 2.91964	Sterimol/B2: 3.06123	Sterimol/B3: 4.00841
Sterimol/B4: 7.34575	Sterimol/L: 16.3862

Surface and Volume Properties
Accessible surface: 572.756	Positive charged surface: 350.102	Negative charged surface: 222.654	Volume: 309.75
Hydrophobic surface: 477.155	Hydrophilic surface: 95.601

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

MMs02643883
PUBCHEM-ZINC00238341