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MMsINC code: MMs03463283

Type: Ionized
Formula: C₂₂H₂₈N₅O+

SMILES:

O=C(N1CCN(CC1)c1ncccc1C[NH2+]C(C)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C22H27N5O/c1-16(2)24-15-18-7-5-9-23-21(18)26-10-12-27(13-11-26)22(28)20-14-17-6-3-4-8-19(17)25-20/h3-9,14,16,24-25H,10-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9385 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -3.16208	SlogP: 2.2635	Reactive groups: 0

Topological Properties
Globularity: 0.103975	Sterimol/B1: 2.51646	Sterimol/B2: 3.76476	Sterimol/B3: 4.93757
Sterimol/B4: 9.36751	Sterimol/L: 17.503

Surface and Volume Properties
Accessible surface: 656.952	Positive charged surface: 443.715	Negative charged surface: 207.79	Volume: 388.75
Hydrophobic surface: 535.525	Hydrophilic surface: 121.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03463282
PUBCHEM-ZINC05962956