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CHEMSTAR-ZINC03142000

MMsINC code: MMs01083835

Type: Ionized
Formula: C₂₅H₃₀N₅O+

SMILES:

O=C(Nc1c2CCN(c2nc2c1cccc2)c1cc(ccc1)C)CN1CC[NH+](CC1)C

InChI:

InChI=1/C25H29N5O/c1-18-6-5-7-19(16-18)30-11-10-21-24(20-8-3-4-9-22(20)26-25(21)30)27-23(31)17-29-14-12-28(2)13-15-29/h3-9,16H,10-15,17H2,1-2H3,(H,26,27,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.56 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -4.81606	SlogP: 2.00619	Reactive groups: 0

Topological Properties
Globularity: 0.0723126	Sterimol/B1: 2.53861	Sterimol/B2: 5.57682	Sterimol/B3: 5.78756
Sterimol/B4: 5.97163	Sterimol/L: 19.9587

Surface and Volume Properties
Accessible surface: 723.762	Positive charged surface: 533.622	Negative charged surface: 185.212	Volume: 423.875
Hydrophobic surface: 623.802	Hydrophilic surface: 99.96

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:

MMs01083834
CHEMSTAR-ZINC03142000