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ENAMINE-ZINC00631275

MMsINC code: MMs01234419

Type: Ionized
Formula: C₂₅H₂₈N₄O+2

SMILES:

On1c2c(cccc2)c(C([NH+]2CC[NH+](CC2)C)c2ncccc2)c1-c1ccccc1

InChI:

InChI=1/C25H26N4O/c1-27-15-17-28(18-16-27)25(21-12-7-8-14-26-21)23-20-11-5-6-13-22(20)29(30)24(23)19-9-3-2-4-10-19/h2-14,25,30H,15-18H2,1H3/p+2/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.221 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.526 g/mol	logS: -4.2165	SlogP: 1.5387	Reactive groups: 0

Topological Properties
Globularity: 0.490932	Sterimol/B1: 3.5194	Sterimol/B2: 6.15425	Sterimol/B3: 6.90214
Sterimol/B4: 7.70734	Sterimol/L: 13.4663

Surface and Volume Properties
Accessible surface: 661.664	Positive charged surface: 469.53	Negative charged surface: 191.037	Volume: 413.875
Hydrophobic surface: 565.85	Hydrophilic surface: 95.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs01234418
ENAMINE-ZINC00631275