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MMsINC code: MMs02984959

Type: Ionized
Formula: C₂₀H₂₆N₅O₃+

SMILES:

O(C(=O)c1ccccc1NC(=O)C[NH+]1CCN(CC1)c1nc(cc(n1)C)C)C

InChI:

InChI=1/C20H25N5O3/c1-14-12-15(2)22-20(21-14)25-10-8-24(9-11-25)13-18(26)23-17-7-5-4-6-16(17)19(27)28-3/h4-7,12H,8-11,13H2,1-3H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8621 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -3.84417	SlogP: 0.22364	Reactive groups: 0

Topological Properties
Globularity: 0.103477	Sterimol/B1: 3.42765	Sterimol/B2: 4.44856	Sterimol/B3: 6.41212
Sterimol/B4: 6.55253	Sterimol/L: 19.0223

Surface and Volume Properties
Accessible surface: 695.9	Positive charged surface: 526.188	Negative charged surface: 169.712	Volume: 378.125
Hydrophobic surface: 585.214	Hydrophilic surface: 110.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02984958
PUBCHEM-ZINC03043081