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CHEMDIV-ZINC06900741

MMsINC code: MMs01058931

Type: Ionized
Formula: C₂₅H₂₈N₅O+

SMILES:

O=C(NCC[NH+](CC)CC)c1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1

InChI:

InChI=1/C25H27N5O/c1-3-29(4-2)18-17-27-25(31)20-12-14-21(15-13-20)30-23(19-9-6-5-7-10-19)28-22-11-8-16-26-24(22)30/h5-16H,3-4,17-18H2,1-2H3,(H,27,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.909 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.533 g/mol	logS: -6.86108	SlogP: 2.742	Reactive groups: 0

Topological Properties
Globularity: 0.0506443	Sterimol/B1: 2.38549	Sterimol/B2: 5.55829	Sterimol/B3: 5.93623
Sterimol/B4: 8.00886	Sterimol/L: 19.5288

Surface and Volume Properties
Accessible surface: 748.123	Positive charged surface: 506.198	Negative charged surface: 241.925	Volume: 425.625
Hydrophobic surface: 619.515	Hydrophilic surface: 128.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01058930
CHEMDIV-ZINC06900741