MMsINC Database Search


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MMsINC code: MMs00333840

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O=C(N1CC[NH+](CC1)CCNC(=O)C(=O)Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C22H26N4O3/c1-17-7-9-19(10-8-17)24-21(28)20(27)23-11-12-25-13-15-26(16-14-25)22(29)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,27)(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.867 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.09028	SlogP: 0.09062	Reactive groups: 0

Topological Properties
Globularity: 0.0326637	Sterimol/B1: 3.68485	Sterimol/B2: 4.19056	Sterimol/B3: 4.31586
Sterimol/B4: 5.56452	Sterimol/L: 22.397

Surface and Volume Properties
Accessible surface: 717.295	Positive charged surface: 480.219	Negative charged surface: 237.077	Volume: 395.875
Hydrophobic surface: 568.613	Hydrophilic surface: 148.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00333839
ASINEX-ZINC04412525