MMsINC Database Search


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MMsINC code: MMs01435327

Type: Neutral
Formula: C₂₄H₂₄N₅O₃+

SMILES:

O=C1N(CC(=O)N2CCc3c2cccc3)C(=O)N(c2[nH+]cn(c12)CC)Cc1ccccc1

InChI:

InChI=1/C24H23N5O3/c1-2-26-16-25-22-21(26)23(31)29(24(32)28(22)14-17-8-4-3-5-9-17)15-20(30)27-13-12-18-10-6-7-11-19(18)27/h3-11,16H,2,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7019 kcal/mol

Physical Properties
Molecular Weight: 430.488 g/mol	logS: -4.83336	SlogP: 3.02657	Reactive groups: 0

Topological Properties
Globularity: 0.104722	Sterimol/B1: 2.40358	Sterimol/B2: 4.15119	Sterimol/B3: 4.71709
Sterimol/B4: 10.4334	Sterimol/L: 18.1229

Surface and Volume Properties
Accessible surface: 706.304	Positive charged surface: 466.86	Negative charged surface: 239.444	Volume: 410
Hydrophobic surface: 556.677	Hydrophilic surface: 149.627

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs01435328
ENAMINE-ZINC03427234