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MMsINC code: MMs01065777

Type: Ionized
Formula: C₂₂H₂₈N₅O+

SMILES:

O=C(N1CC[NH+](CC1)CCC)c1cnn(c1-n1cccc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H27N5O/c1-3-10-24-13-15-26(16-14-24)22(28)20-17-23-27(19-8-6-18(2)7-9-19)21(20)25-11-4-5-12-25/h4-9,11-12,17H,3,10,13-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6672 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -3.07652	SlogP: 1.72212	Reactive groups: 0

Topological Properties
Globularity: 0.13929	Sterimol/B1: 2.39595	Sterimol/B2: 4.63849	Sterimol/B3: 5.61576
Sterimol/B4: 7.58988	Sterimol/L: 19.0398

Surface and Volume Properties
Accessible surface: 675.151	Positive charged surface: 457.426	Negative charged surface: 217.725	Volume: 392.125
Hydrophobic surface: 563.925	Hydrophilic surface: 111.226

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01065776
CHEMDIV-ZINC06939755