MMsINC Database Search


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MMsINC code: MMs03416798

Type: Neutral
Formula: C₁₈H₂₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)Cc1ccc(cc1)C)NCCC)C

InChI:

InChI=1/C18H23N5O2/c1-5-10-19-17-20-15-14(16(24)22(4)18(25)21(15)3)23(17)11-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3,(H,19,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.41045 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -3.83294	SlogP: 2.38902	Reactive groups: 0

Topological Properties
Globularity: 0.13157	Sterimol/B1: 3.50952	Sterimol/B2: 3.72439	Sterimol/B3: 4.22351
Sterimol/B4: 10.3329	Sterimol/L: 15.2722

Surface and Volume Properties
Accessible surface: 609.221	Positive charged surface: 460.097	Negative charged surface: 149.124	Volume: 338.25
Hydrophobic surface: 482.642	Hydrophilic surface: 126.579

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.