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MMsINC code: MMs03170860

Type: Ionized
Formula: C₂₁H₂₈N₅O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CCN(C(=O)c1nccnc1)Cc1ccccc1

InChI:

InChI=1/C21H27N5O3/c27-20(24-9-11-25-12-14-29-15-13-25)6-10-26(17-18-4-2-1-3-5-18)21(28)19-16-22-7-8-23-19/h1-5,7-8,16H,6,9-15,17H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.193 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -1.04903	SlogP: -0.1932	Reactive groups: 0

Topological Properties
Globularity: 0.0649667	Sterimol/B1: 2.38709	Sterimol/B2: 2.9115	Sterimol/B3: 4.96613
Sterimol/B4: 10.7358	Sterimol/L: 17.8587

Surface and Volume Properties
Accessible surface: 686.741	Positive charged surface: 525.091	Negative charged surface: 161.65	Volume: 395.375
Hydrophobic surface: 562.517	Hydrophilic surface: 124.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs03170859
PUBCHEM-ZINC04782073