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MMsINC code: MMs01942576

Type: Ionized
Formula: C₂₃H₃₀N₅O+

SMILES:

O(C)c1ccccc1-c1c2n(nc1C)C(N1CC[NH+](CC1)CC(C)=C)=CC(=N2)C

InChI:

InChI=1/C23H29N5O/c1-16(2)15-26-10-12-27(13-11-26)21-14-17(3)24-23-22(18(4)25-28(21)23)19-8-6-7-9-20(19)29-5/h6-9,14H,1,10-13,15H2,2-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.87 kcal/mol

Physical Properties
Molecular Weight: 392.527 g/mol	logS: -4.48892	SlogP: 2.54812	Reactive groups: 0

Topological Properties
Globularity: 0.0659906	Sterimol/B1: 2.0554	Sterimol/B2: 2.61085	Sterimol/B3: 5.21798
Sterimol/B4: 9.52637	Sterimol/L: 18.8386

Surface and Volume Properties
Accessible surface: 718.047	Positive charged surface: 526.118	Negative charged surface: 191.929	Volume: 409.375
Hydrophobic surface: 637.265	Hydrophilic surface: 80.782

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

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Parent related molecule:

MMs01942575
IBS-ZINC05347546