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MMsINC code: MMs01148747

Type: Ionized
Formula: C₂₁H₂₈N₅O₂+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8075 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -2.76269	SlogP: 0.34979	Reactive groups: 0

Topological Properties
Globularity: 0.0586501	Sterimol/B1: 2.42233	Sterimol/B2: 2.57282	Sterimol/B3: 4.8749
Sterimol/B4: 10.6825	Sterimol/L: 17.6159

Surface and Volume Properties
Accessible surface: 681.11	Positive charged surface: 512.92	Negative charged surface: 168.19	Volume: 383.75
Hydrophobic surface: 556.259	Hydrophilic surface: 124.851

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:

MMs01148746
COMGENEX-ZINC04574281