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MMsINC code: MMs01165797

Type: Ionized
Formula: C₂₂H₃₀N₅O₂+

SMILES:

O(CC(=O)N1Cc2c(nc(nc2N2CC[NH+](CC2)CC)C)CC1)c1ccccc1

InChI:

InChI=1/C22H29N5O2/c1-3-25-11-13-26(14-12-25)22-19-15-27(10-9-20(19)23-17(2)24-22)21(28)16-29-18-7-5-4-6-8-18/h4-8H,3,9-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6195 kcal/mol

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -3.0899	SlogP: 0.73989	Reactive groups: 0

Topological Properties
Globularity: 0.0564071	Sterimol/B1: 2.55507	Sterimol/B2: 3.16263	Sterimol/B3: 4.3459
Sterimol/B4: 11.2343	Sterimol/L: 19.2814

Surface and Volume Properties
Accessible surface: 718.686	Positive charged surface: 527.274	Negative charged surface: 191.412	Volume: 400
Hydrophobic surface: 589.636	Hydrophilic surface: 129.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01165796
COMGENEX-ZINC04880456