MMsINC Database Search


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MMsINC code: MMs03366963

Type: Neutral
Formula: C₁₈H₂₄N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCCc1ccccc1)NCCC)C

InChI:

InChI=1/C18H23N5O2/c1-3-11-19-17-20-15-14(16(24)21-18(25)22(15)2)23(17)12-7-10-13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3,(H2,19,20,21,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.03336 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -3.72825	SlogP: 2.32287	Reactive groups: 0

Topological Properties
Globularity: 0.0965071	Sterimol/B1: 2.50375	Sterimol/B2: 3.38135	Sterimol/B3: 4.05744
Sterimol/B4: 11.6717	Sterimol/L: 15.2601

Surface and Volume Properties
Accessible surface: 623.525	Positive charged surface: 446.137	Negative charged surface: 177.388	Volume: 337.375
Hydrophobic surface: 444.285	Hydrophilic surface: 179.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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.