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MMsINC code: MMs01933743

Type: Ionized
Formula: C₂₁H₂₈N₅O+

SMILES:

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

InChI:

InChI=1/C21H27N5O/c1-3-18-20(17-7-5-4-6-8-17)21-23-16(2)15-19(26(21)24-18)22-9-10-25-11-13-27-14-12-25/h4-8,15,22H,3,9-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.758 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -4.13882	SlogP: 1.52157	Reactive groups: 0

Topological Properties
Globularity: 0.0308904	Sterimol/B1: 2.46296	Sterimol/B2: 2.70329	Sterimol/B3: 3.78382
Sterimol/B4: 9.92455	Sterimol/L: 19.6941

Surface and Volume Properties
Accessible surface: 689.547	Positive charged surface: 515.597	Negative charged surface: 173.95	Volume: 377.5
Hydrophobic surface: 597.949	Hydrophilic surface: 91.598

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:

MMs01933742
IBS-ZINC05245203