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MMsINC code: MMs01058936

Type: Ionized
Formula: C₂₆H₂₈N₅O+

SMILES:

O=C(N1CC[NH+](CC1)CCC)c1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1

InChI:

InChI=1/C26H27N5O/c1-2-15-29-16-18-30(19-17-29)26(32)21-10-12-22(13-11-21)31-24(20-7-4-3-5-8-20)28-23-9-6-14-27-25(23)31/h3-14H,2,15-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.374 kcal/mol

Physical Properties
Molecular Weight: 426.544 g/mol	logS: -6.77849	SlogP: 2.8382	Reactive groups: 0

Topological Properties
Globularity: 0.1019	Sterimol/B1: 2.34577	Sterimol/B2: 5.96468	Sterimol/B3: 6.62732
Sterimol/B4: 6.6552	Sterimol/L: 19.1181

Surface and Volume Properties
Accessible surface: 732.175	Positive charged surface: 510.194	Negative charged surface: 221.981	Volume: 432
Hydrophobic surface: 628.202	Hydrophilic surface: 103.973

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01058935
CHEMDIV-ZINC06900747