MMsINC Database Search


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MMsINC code: MMs00373795

Type: Ionized
Formula: C₂₃H₂₈N₅O+

SMILES:

O(C)c1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCN1CC[NH+](CC1)C

InChI:

InChI=1/C23H27N5O/c1-25-11-13-26(14-12-25)15-16-27-22(18-7-9-19(29-2)10-8-18)17-28-21-6-4-3-5-20(21)24-23(27)28/h3-10,17H,11-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.952 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -4.45321	SlogP: 1.6508	Reactive groups: 0

Topological Properties
Globularity: 0.073553	Sterimol/B1: 3.32001	Sterimol/B2: 3.82924	Sterimol/B3: 7.42774
Sterimol/B4: 10.0995	Sterimol/L: 16.3414

Surface and Volume Properties
Accessible surface: 708.187	Positive charged surface: 535.543	Negative charged surface: 172.645	Volume: 400.5
Hydrophobic surface: 617.722	Hydrophilic surface: 90.465

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00373794
ASINEX-ZINC04817399