MMsINC Database Search


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MMsINC code: MMs03432338

Type: Neutral
Formula: C₂₀H₂₄N₅O₃+

SMILES:

O=C1N(CC(=O)C)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)CC)C

InChI:

InChI=1/C20H23N5O3/c1-4-14-6-8-15(9-7-14)23-10-5-11-24-16-17(21-19(23)24)22(3)20(28)25(18(16)27)12-13(2)26/h6-9H,4-5,10-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.376 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -4.69541	SlogP: 2.27377	Reactive groups: 1

Topological Properties
Globularity: 0.0472865	Sterimol/B1: 2.94431	Sterimol/B2: 3.4395	Sterimol/B3: 3.79193
Sterimol/B4: 8.60934	Sterimol/L: 18.3379

Surface and Volume Properties
Accessible surface: 649.934	Positive charged surface: 469.909	Negative charged surface: 180.025	Volume: 364.125
Hydrophobic surface: 501.269	Hydrophilic surface: 148.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.