MMsINC Database Search


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MMsINC code: MMs03945550

Type: Neutral
Formula: C₁₈H₂₂N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)Cc1ccccc1)N1CCCC1)C

InChI:

InChI=1/C18H21N5O2/c1-20-15-14(16(24)21(2)18(20)25)23(12-13-8-4-3-5-9-13)17(19-15)22-10-6-7-11-22/h3-5,8-9H,6-7,10-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2336 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -3.51337	SlogP: 1.8589	Reactive groups: 0

Topological Properties
Globularity: 0.15182	Sterimol/B1: 2.09902	Sterimol/B2: 2.55665	Sterimol/B3: 5.17002
Sterimol/B4: 10.2728	Sterimol/L: 13.5486

Surface and Volume Properties
Accessible surface: 566.072	Positive charged surface: 434.326	Negative charged surface: 131.746	Volume: 327.375
Hydrophobic surface: 482.735	Hydrophilic surface: 83.337

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.