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MMsINC code: MMs01833883

Type: Ionized
Formula: C₂₃H₂₆N₅O+

SMILES:

O(CC)c1cc2c3ncnc(N4CC[NH+](CC4)Cc4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C23H25N5O/c1-2-29-18-8-9-20-19(14-18)21-22(26-20)23(25-16-24-21)28-12-10-27(11-13-28)15-17-6-4-3-5-7-17/h3-9,14,16,26H,2,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8475 kcal/mol

Physical Properties
Molecular Weight: 388.495 g/mol	logS: -4.79962	SlogP: 2.6813	Reactive groups: 0

Topological Properties
Globularity: 0.027897	Sterimol/B1: 3.38986	Sterimol/B2: 3.58113	Sterimol/B3: 4.36915
Sterimol/B4: 7.89479	Sterimol/L: 20.8078

Surface and Volume Properties
Accessible surface: 695.059	Positive charged surface: 496.604	Negative charged surface: 192.405	Volume: 392.125
Hydrophobic surface: 563.192	Hydrophilic surface: 131.867

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01833882
IBS-ZINC02329083