MMsINC Database Search


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MMsINC code: MMs02088275

Type: Ionized
Formula: C₂₃H₂₆N₅O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nnc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C23H25N5O2/c1-27-13-15-28(16-14-27)22-12-11-21(25-26-22)17-3-7-19(8-4-17)24-23(29)18-5-9-20(30-2)10-6-18/h3-12H,13-16H2,1-2H3,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.04 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -4.79612	SlogP: 1.7392	Reactive groups: 0

Topological Properties
Globularity: 0.0155695	Sterimol/B1: 2.41377	Sterimol/B2: 2.89516	Sterimol/B3: 4.82383
Sterimol/B4: 5.25163	Sterimol/L: 25.0777

Surface and Volume Properties
Accessible surface: 724.739	Positive charged surface: 515.534	Negative charged surface: 203.986	Volume: 401.125
Hydrophobic surface: 579.171	Hydrophilic surface: 145.568

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:

MMs02088274
IFLAB-ZINC05259407