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CHEMSTAR-ZINC04018677

MMsINC code: MMs01088788

Type: Ionized
Formula: C₂₅H₂₈N₅O₂+

SMILES:

O=C(N1CC[NH+](CC1)CC(=O)Nc1c2CCN(c2nc2c1cccc2)C)c1ccccc1

InChI:

InChI=1/C25H27N5O2/c1-28-12-11-20-23(19-9-5-6-10-21(19)26-24(20)28)27-22(31)17-29-13-15-30(16-14-29)25(32)18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,26,27,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.488 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 430.532 g/mol	logS: -4.45487	SlogP: 1.20647	Reactive groups: 0

Topological Properties
Globularity: 0.0330296	Sterimol/B1: 2.56436	Sterimol/B2: 3.50122	Sterimol/B3: 3.72732
Sterimol/B4: 9.61005	Sterimol/L: 20.7914

Surface and Volume Properties
Accessible surface: 728.385	Positive charged surface: 522.79	Negative charged surface: 200.691	Volume: 425.625
Hydrophobic surface: 618.709	Hydrophilic surface: 109.676

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:

MMs01088787
CHEMSTAR-ZINC04018677