MMsINC Database Search


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MMsINC code: MMs01165190

Type: Ionized
Formula: C₂₄H₂₉N₄O₃+

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N1CC[NH+](CC1)CC)-c1ccc(OC)cc1

InChI:

InChI=1/C24H28N4O3/c1-4-26-12-14-27(15-13-26)24(29)23-17-22(18-6-5-7-21(16-18)31-3)25-28(23)19-8-10-20(30-2)11-9-19/h5-11,16-17H,4,12-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.618 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -4.57734	SlogP: 1.9171	Reactive groups: 0

Topological Properties
Globularity: 0.132079	Sterimol/B1: 2.03949	Sterimol/B2: 3.34404	Sterimol/B3: 7.92974
Sterimol/B4: 8.63999	Sterimol/L: 17.3437

Surface and Volume Properties
Accessible surface: 710.628	Positive charged surface: 516.513	Negative charged surface: 194.115	Volume: 425.625
Hydrophobic surface: 601.996	Hydrophilic surface: 108.632

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01165189
COMGENEX-ZINC04875609