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MMsINC code: MMs01937969

Type: Ionized
Formula: C₂₁H₂₈N₅O+

SMILES:

O1CC[NH+](CC1)CCNC=1n2ncc(c2N=C(C=1)CCC)-c1ccccc1

InChI:

InChI=1/C21H27N5O/c1-2-6-18-15-20(22-9-10-25-11-13-27-14-12-25)26-21(24-18)19(16-23-26)17-7-4-3-5-8-17/h3-5,7-8,15-16,22H,2,6,9-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.689 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -4.34065	SlogP: 1.7394	Reactive groups: 0

Topological Properties
Globularity: 0.0354792	Sterimol/B1: 2.01092	Sterimol/B2: 2.47937	Sterimol/B3: 4.13688
Sterimol/B4: 10.4646	Sterimol/L: 19.8036

Surface and Volume Properties
Accessible surface: 696.402	Positive charged surface: 526.628	Negative charged surface: 169.774	Volume: 379.75
Hydrophobic surface: 600.012	Hydrophilic surface: 96.39

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:

MMs01937968
IBS-ZINC05307700