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MMsINC code: MMs01937309

Type: Ionized
Formula: C₂₁H₂₈N₅O+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.236 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -4.0272	SlogP: 1.5953	Reactive groups: 0

Topological Properties
Globularity: 0.0356121	Sterimol/B1: 2.34156	Sterimol/B2: 2.82422	Sterimol/B3: 4.98175
Sterimol/B4: 8.64377	Sterimol/L: 19.8252

Surface and Volume Properties
Accessible surface: 681.734	Positive charged surface: 505.433	Negative charged surface: 176.301	Volume: 376
Hydrophobic surface: 573.543	Hydrophilic surface: 108.191

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:

MMs01937308
IBS-ZINC05302971