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MMsINC code: MMs00433787

Type: Ionized
Formula: C₂₅H₂₇N₄O+

SMILES:

O=C1N(C(=Nc2c1cc1c(c2)cccc1)C)c1ccc(N2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C25H26N4O/c1-3-27-12-14-28(15-13-27)21-8-10-22(11-9-21)29-18(2)26-24-17-20-7-5-4-6-19(20)16-23(24)25(29)30/h4-11,16-17H,3,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.391 kcal/mol

Physical Properties
Molecular Weight: 399.518 g/mol	logS: -6.07152	SlogP: 3.2749	Reactive groups: 0

Topological Properties
Globularity: 0.0205505	Sterimol/B1: 3.34526	Sterimol/B2: 3.40002	Sterimol/B3: 4.68022
Sterimol/B4: 5.13471	Sterimol/L: 23.2674

Surface and Volume Properties
Accessible surface: 692.997	Positive charged surface: 468.279	Negative charged surface: 213.341	Volume: 406
Hydrophobic surface: 591.512	Hydrophilic surface: 101.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00433786
ASINEX-ZINC05005705