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MMsINC code: MMs01819479

Type: Tautomer
Formula: C₂₅H₂₆N₄

SMILES:

n1c2c(n(Cc3ccccc3)c1\N=C/c1ccc(N(CC)CC)cc1)cccc2

InChI:

InChI=1/C25H26N4/c1-3-28(4-2)22-16-14-20(15-17-22)18-26-25-27-23-12-8-9-13-24(23)29(25)19-21-10-6-5-7-11-21/h5-18H,3-4,19H2,1-2H3/b26-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.075 kcal/mol

Physical Properties
Molecular Weight: 382.511 g/mol	logS: -6.5748	SlogP: 5.9478	Reactive groups: 0

Topological Properties
Globularity: 0.270707	Sterimol/B1: 4.40797	Sterimol/B2: 4.55439	Sterimol/B3: 5.94792
Sterimol/B4: 8.07207	Sterimol/L: 14.2208

Surface and Volume Properties
Accessible surface: 643.759	Positive charged surface: 424.544	Negative charged surface: 219.215	Volume: 396.75
Hydrophobic surface: 525.977	Hydrophilic surface: 117.782

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01819478
IBS-ZINC02268310