MMsINC Database Search


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MMsINC code: MMs00402457

Type: Ionized
Formula: C₁₈H₂₅N₄O₃+

SMILES:

O(C)c1cc2ncc(NC(=O)NCC[NH+]3CCCCC3)c(O)c2cc1

InChI:

InChI=1/C18H24N4O3/c1-25-13-5-6-14-15(11-13)20-12-16(17(14)23)21-18(24)19-7-10-22-8-3-2-4-9-22/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,23)(H2,19,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.612 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -2.33281	SlogP: 1.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0210904	Sterimol/B1: 3.07392	Sterimol/B2: 3.18917	Sterimol/B3: 3.48091
Sterimol/B4: 5.38159	Sterimol/L: 21.2389

Surface and Volume Properties
Accessible surface: 633.319	Positive charged surface: 501.293	Negative charged surface: 127.166	Volume: 337.125
Hydrophobic surface: 485.973	Hydrophilic surface: 147.346

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00402456
ASINEX-ZINC04908329