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MMsINC code: MMs02730668

Type: Ionized
Formula: C₂₁H₂₈N₅O₂+

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)N1CC[NH+](CC1)CC)c1nccnc1

InChI:

InChI=1/C21H27N5O2/c1-2-24-12-14-25(15-13-24)20(27)8-11-26(17-18-6-4-3-5-7-18)21(28)19-16-22-9-10-23-19/h3-7,9-10,16H,2,8,11-15,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.586 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -1.12761	SlogP: 0.5225	Reactive groups: 0

Topological Properties
Globularity: 0.0833764	Sterimol/B1: 2.65919	Sterimol/B2: 5.3542	Sterimol/B3: 5.58786
Sterimol/B4: 8.23675	Sterimol/L: 17.763

Surface and Volume Properties
Accessible surface: 674.83	Positive charged surface: 510.708	Negative charged surface: 164.122	Volume: 387.25
Hydrophobic surface: 542.089	Hydrophilic surface: 132.741

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:

MMs02730667
PUBCHEM-ZINC00700103