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MMsINC code: MMs01938310

Type: Ionized
Formula: C₂₅H₂₈N₅O+

SMILES:

O1CC[NH+](CC1)CCNC=1n2nc(C)c(c2N=C(C=1)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H27N5O/c1-19-24(21-10-6-3-7-11-21)25-27-22(20-8-4-2-5-9-20)18-23(30(25)28-19)26-12-13-29-14-16-31-17-15-29/h2-11,18,26H,12-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.048 kcal/mol

Physical Properties
Molecular Weight: 414.533 g/mol	logS: -5.69759	SlogP: 2.29602	Reactive groups: 0

Topological Properties
Globularity: 0.0340251	Sterimol/B1: 2.10794	Sterimol/B2: 3.09304	Sterimol/B3: 3.29422
Sterimol/B4: 12.5686	Sterimol/L: 19.8117

Surface and Volume Properties
Accessible surface: 738.496	Positive charged surface: 510.399	Negative charged surface: 228.096	Volume: 422.25
Hydrophobic surface: 665.592	Hydrophilic surface: 72.904

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:

MMs01938309
IBS-ZINC05321613