MMsINC Database Search


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MMsINC code: MMs02643883

Type: Ionized
Formula: C₁₈H₂₃N₃O₂+2

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CC[NH+](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/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.459 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -3.81241	SlogP: 0.6112	Reactive groups: 0

Topological Properties
Globularity: 0.0881671	Sterimol/B1: 2.82978	Sterimol/B2: 3.33514	Sterimol/B3: 4.08381
Sterimol/B4: 7.05405	Sterimol/L: 16.6776

Surface and Volume Properties
Accessible surface: 579.134	Positive charged surface: 364.742	Negative charged surface: 214.392	Volume: 319.25
Hydrophobic surface: 457.38	Hydrophilic surface: 121.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs02643882
PUBCHEM-ZINC00238341