MMsINC Database Search


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MMsINC code: MMs03366984

Type: Neutral
Formula: C₁₇H₂₂N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)Cc1ccccc1)NCCC)C

InChI:

InChI=1/C17H21N5O2/c1-4-10-18-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)11-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,18,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0365806 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -3.35902	SlogP: 2.0806	Reactive groups: 0

Topological Properties
Globularity: 0.0974891	Sterimol/B1: 3.5067	Sterimol/B2: 3.7919	Sterimol/B3: 4.18234
Sterimol/B4: 8.62641	Sterimol/L: 15.2847

Surface and Volume Properties
Accessible surface: 577.149	Positive charged surface: 433.772	Negative charged surface: 143.377	Volume: 320.375
Hydrophobic surface: 450.569	Hydrophilic surface: 126.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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: no related molecules available.